(rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-3-(4-bromophenyl)quinoline

This 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/C31H24BrN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2, and canonical SMILES descriptor[cheminf_000007]: Brc1ccc(cc1)c1cc2ccccc2nc1c1cc2ccc1CCc1ccc(CC2)cc1, 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-39691

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 91.4 - 96.6 (°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:0000599 | correlation spectroscopy (COSY)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

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 Investigations