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C78H64Cl2Cu2N2O8P4Se
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/4C18H15P.C6H4N2Se.2ClHO4.2Cu/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5(3-1)7-9-8-6;2*2-1(3,4)5;;/h4*1-15H;1-4H;2*(H,2,3,4,5);;/q;;;;;;;2*+1/p-2, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)n[se]n2.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.[Cu+].[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-39267
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 170.0 (°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:0000636 | Fourier transform infrared spectroscopy (FTIR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
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
electron ionisation mass spectrometry (EI-MS) (2,1,3-benzoselenadiazole)
No full textdataset for electron ionisation mass spectrometry (EI-MS
1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (methyl prop-2-ynoate)
No full textdataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC
correlation spectroscopy (COSY) (methyl prop-2-ynoate)
No full textdataset for correlation spectroscopy (COSY
1H--1H correlation spectroscopy (1H-1H COSY) (tetrabutylazanium;iodide)
No full textdataset for 1H--1H correlation spectroscopy (1H-1H COSY
1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (1-chloro-3,5-dimethoxybenzene)
No full textdataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC
13C nuclear magnetic resonance spectroscopy (13C NMR) (1-chloro-3,5-dimethoxybenzene)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR
1H nuclear magnetic resonance spectroscopy (1H NMR) (1-chloro-3,5-dimethoxybenzene)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR
1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (4-(2-aminoethyl)phenol)
No full textdataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC
1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(2-aminoethyl)phenol)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR