C47H40N4

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/C47H40N4/c1-47(2,3)38-26-29-41-40(30-38)42-33-20-18-31-14-16-32(17-15-31)19-21-34(23-22-33)43(42)51(41)39-27-24-37(25-28-39)46-49-44(35-10-6-4-7-11-35)48-45(50-46)36-12-8-5-9-13-36/h4-17,22-30H,18-21H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1c3ccc(c1n2c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1)CCc1ccc(CC3)cc1)(C)C, 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-32850

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 283.0 (°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:0000591 | nuclear magnetic resonance spectroscopy (NMR)

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