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13C nuclear magnetic resonance spectroscopy (13C NMR) (1-N,2-N-dimethylbenzene-1,2-diamine)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 137.3 (Cq, 2C), 117.1 (CH, 2C), 108.4 (CH, 2C), 30.3 (CH3, 2C)
distortionless enhancement with polarization transfer (DEPT) (5,10-dihydrophenazine)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
distortionless enhancement with polarization transfer (DEPT) (2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
13C nuclear magnetic resonance spectroscopy (13C NMR) (9,9-dimethylxanthene)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Chloroform-d [77.16 ppm], ppm) δ = 150.6 (Cq, 2C), 130.2 (Cq, 2C), 127.5 (CH, 2C), 126.2 (CH, 2C), 123.2 (CH, 2C), 116.5 (CH, 2C), 34.1 (Cq), 32.5 (CH3, 2C)
correlation spectroscopy (COSY) (9,9-dimethylxanthene)
No full textdataset for correlation spectroscopy (COSY
C113H124N6
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/C113H124N6/c1-104(2,3)68-35-45-88-78(55-68)79-56-69(105(4,5)6)36-46-89(79)115(88)99-98(67-33-31-66(65-114)32-34-67)100(116-90-47-37-70(106(7,8)9)57-80(90)81-58-71(107(10,11)12)38-48-91(81)116)102(118-94-51-41-74(110(19,20)21)61-84(94)85-62-75(111(22,23)24)42-52-95(85)118)103(119-96-53-43-76(112(25,26)27)63-86(96)87-64-77(113(28,29)30)44-54-97(87)119)101(99)117-92-49-39-72(108(13,14)15)59-82(92)83-60-73(109(16,17)18)40-50-93(83)117/h31-64H,1-30H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc(cc1)c1c(c(n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(c(c1n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C, and by the IUPAC name[cheminf_000107]: 4-[2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile.
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-21113
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 400.0 (°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:0000630 | infrared absorption spectroscopy (IR)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
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
1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
No full textdataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC
13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (126 MHz, CDCl3, ppm) δ = 142.6 (Cq), 142.5 (Cq), 142.3 (Cq), 138.4 (Cq), 138.1 (Cq), 137.5 (Cq), 137.3 (Cq), 135.9 (Cq), 129.6 (+, CH), 126.3 (+, CH), 124.3 (Cq), 124.0 (Cq), 123.6 (Cq), 122.5 (+, CH), 122.2 (+, CH), 121.7 (+, CH), 115.5 (+, CH), 115.0 (Cq), 114.8 (+, CH), 110.7 (+, CH), 110.3 (+, CH), 109.8 (+, CH), 34.5 (Cq, 2C), 34.4 (Cq, 8C), 32.0 (+, CH3, 12C, tBu), 31.9 (+, CH3, 12C, tBu), 31.8 (+, CH3, 6C, tBu). Missing signals (51C) due to signal overlap
nuclear magnetic resonance spectroscopy (NMR) ()
No full textdataset for nuclear magnetic resonance spectroscopy (NMR
infrared absorption spectroscopy (IR) (4-[2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile)
No full textdataset for infrared absorption spectroscopy (IR)
IR (ATR, ṽ) = 2952 (s), 2902 (w), 2864 (w), 1486 (s), 1472 (vs), 1446 (vs), 1404 (w), 1392 (w), 1361 (s), 1324 (m), 1295 (vs), 1262 (vs), 1231 (s), 1201 (w), 1150 (m), 1106 (w), 1034 (w), 874 (m), 841 (w), 803 (vs), 766 (w), 739 (m), 611 (s), 596 (w), 562 (s), 496 (w), 469 (w), 418 (m) cm–1