triptycene-4,5-dicarbonitrile

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/C22H12N2/c23-11-13-9-19-20(10-14(13)12-24)22-16-6-2-1-5-15(16)21(19)17-7-3-4-8-18(17)22/h1-10,21-22H, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cc2C3c4ccccc4C(c2cc1C#N)c1c3cccc1, and by the IUPAC name[cheminf_000107]: pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4,5-dicarbonitrile.

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-29011

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 269.0 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

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

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

CHMO:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000470 | mass spectrometry (MS)

CHMO:0000156 | X-ray diffraction (XRD)

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