[2]paracyclo[2]-5,7-dimethyl(1,4)carbazolophane
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This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367], while the molecule[CHEBI_25367] is only part of the composition and does not describe the chemical entity[CHEBI_24431] sufficiently.
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C24H23N/c1-15-13-16(2)22-21(14-15)25-24-20-10-8-18-5-3-17(4-6-18)7-9-19(11-12-20)23(22)24/h3-6,11-14,25H,7-10H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(C)c2c(c1)[nH]c1c2c2CCc3ccc(CCc1cc2)cc3, 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-38151
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 206.0 - 214.0 (°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:0000563 | fast-atom bombardment mass spectrometry (FABMS)
CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000604 | heteronuclear single quantum coherence (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 Investigations
提供机构:
chemotion-repository
创建时间:
2024-11-18



