C113H124N6

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/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 Investigations