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C50H40BrCuN2OP2
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C39H32OP2.C11H8BrN2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11;/h3-28H,1-2H3;1-8H;/q;-1;+1/b;14-8+;, and canonical SMILES descriptor[cheminf_000007]: CC1(C)c2cccc(c2Oc2c1cccc2P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.Brc1ccc(cc1)/N=C/c1cccn1[Cu], and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-36967
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 237.0 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
CHMO:0001075 | elemental analysis (EA)
CHMO:0000889 | proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)
CHMO:0000636 | Fourier transform infrared spectroscopy (FTIR)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
C47H36BrCuN2OP2
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C36H28OP2.C11H8BrN2.Cu/c1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11;/h1-28H;1-8H;/q;-1;+1/b;14-8+;, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)P(c1ccccc1Oc1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1.Brc1ccc(cc1)/N=C/c1cccn1[Cu], and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-36957
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 198.0 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000889 | proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0001075 | elemental analysis (EA)
CHMO:0000636 | Fourier transform infrared spectroscopy (FTIR)
CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-KYQMJVXFEU-UHFFFADPSC-NUHFF-NUEKX-NUHFF-ZZZ
No full text4-(Methylthio)aniline (732 mg, 5.26 mmol, 1.00 equiv) and 1H-pyrrole-2-carbaldehyde (500 mg, 5.26 mmol, 1.00 equiv) were added to a flask together with 5 g of molecular sieves 4Å and 25 mL of DCM. The reaction mixture was refluxed for 24 hours, then the molecular sieves were filtered off, then the molecular sieves were filtered off, and the solvent was evaporated under reduced pressure. The product was treated with 5 mL of pentane to afford a solid that was filtered off, washed with 2x2.5 mL of pentane and dried in vacuo. The compound (E)-N-(4-(methylthio)phenyl)-1-(1H-pyrrol-2-yl)methanimine (810 mg, 3.56 mmol, 68% yield) was isolated as a brown powder
13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 155.4 (t, J = 6.7 Hz, Cq, 2C), 152.1 (t, J = 2.7 Hz, CH), 148.8 (Cq, 2C), 140.7 (t, J = 1.7 Hz, Cq), 136.4 (CH), 134.2 (t, J = 14.6 Hz, Cq), 134.0 (t, J = 8.7 Hz, CH, 4C), 133.8 (t, J = 15.6 Hz, Cq), 133.5 (t, J = 1.6 Hz, Cq), 133.1 (t, J = 8.0 Hz, CH, 4C), 132.4 (Cq, 2C), 131.0 (CH, 2C), 129.0 (CH, 2C), 128.9 (CH, 4C), 128.7 (Cq, 2C), 128.3 (t, J = 4.7 Hz, CH, 4C), 128.2 (t, J = 4.5 Hz, CH, 4C), 125.4 (CH, 2C), 124.2 (t, J = 2.2 Hz, CH, 2C), 122.3 (t, J = 10.9 Hz, Cq), 120.9 (CH, 2C), 116.5 (CH), 111.2 (CH), 36.0 (t, J = 1.5 Hz, Cq), 28.9 (CH3), 27.0 (CH3), 20.7 (CH3)
1H nuclear magnetic resonance spectroscopy (1H NMR) ()
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 8.91 (s, 1H, L), 7.66 (d, J = 8.5 Hz, 1H, L), 7.49 (dd, J = 7.7 Hz, J = 1.4 Hz, 2H, Xantphos), 7.26–6.96 (m, 26H, L+Xantphos), 6.73 (s, 1H, L), 6.42 (dt, J = 7.5 Hz, J = 3.7 Hz, 2H, Xantphos), 6.23 (d, J = 3.9 Hz, 1H, L), 1.76 (s, 3H, Xantphos), 1.71 (s, 3H, Xantphos). Impurities: around 5% of impurities due to DCM (5.30 ppm), water (1.55 ppm), diethyl ether (3.48 and 1.22 ppm) and unknown impurities (7.38, 6.57, 3.75 and 1.68 ppm). The yield was adjusted accordingly
1H nuclear magnetic resonance spectroscopy (1H NMR) ()
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.16 (d, J = 0.9 Hz, 1H, L), 7.22–7.09 (m, 23H, L+DPEphos), 6.91–6.82 (m, 8H, L+DPEphos), 6.77 (d, J = 3.4 Hz, 1H, L), 6.74–6.68 (m, 2H, DPEphos), 6.26 (dd, J = 1.4 Hz, J = 3.5 Hz, 1H, L), 2.37 (s, 3H, L)
elemental analysis (EA) ()
No full textdataset for elemental analysis (EA)
EA (C50H42BrCuN2OP2): Calcd C 67.30; H 4.74; N 3.14. Found C 67.11; H 4.45; N 3.09
13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 158.6 (t, J = 6.4 Hz, Cq, 2C), 154.4 (Cq), 153.0 (CH), 140.8 (Cq), 138.5 (CH, 2C), 134.4 (CH, 2C), 133.9–133.7 (m, CH, 8C), 132.9 (t, J = 14.7 Hz, Cq, 4C), 130.9 (CH, 4C), 129.4 (CH, 4C), 128.2 (t, J = 4.7 Hz, CH, 6C), 126.2 (t, J = 11.6 Hz, Cq, 2C), 125.6 (q, J = 3.6 Hz, CH, 2C), 124.4 (CH, 2C), 121.6 (CH, 2C), 120.2 (CH, 2C), 118.4 (CH), 112.6 (CH). Missing signal: Cq (1C) due to low intensity
C56H65Cl2N7O9
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C56H65Cl2N7O9/c1-56(2,3)74-55(73)60-29-13-14-30-62(53(70)47(59)31-40-15-7-4-8-16-40)37-50(67)65(35-44-23-27-46(58)28-24-44)39-52(69)64(33-42-19-11-6-12-20-42)38-51(68)63(34-43-21-25-45(57)26-22-43)36-49(66)61-48(54(71)72)32-41-17-9-5-10-18-41/h4-12,15-28,47-48H,13-14,29-39,59H2,1-3H3,(H,60,73)(H,61,66)(H,71,72)/t47-,48+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc(cc1)CN(C(=O)CN(C(=O)[C@@H](Cc1ccccc1)N)CCCCNC(=O)OC(C)(C)C)CC(=O)N(CC(=O)N(CC(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccc(cc1)Cl)Cc1ccccc1, and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-36563
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000524 | liquid chromatography-mass spectrometry (LCMS)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
13C nuclear magnetic resonance spectroscopy (13C NMR) ((4-acetyl-3-acetyloxyphenyl) acetate)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Chloroform-d [77.2 ppm], ppm) δ = 196.4 (Cq), 169.1 (Cq), 168.4 (Cq), 154.1 (Cq), 150.2 (Cq), 131.5 (CH), 128.2 (Cq), 119.2 (CH), 117.5 (CH), 29.5 (CH3), 21.2 (2C, CH3)