2-[[5-[14-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,17-di(heptadecan-9-yl)-7,10,13lambda4-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12,13,15-heptaen-6-yl]thiophen-2-yl]methylidene]propanedinitrile

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/C62H78N6S5/c1-5-9-13-17-21-25-29-47(30-26-22-18-14-10-6-2)67-51-39-55(53-35-33-49(69-53)37-45(41-63)42-64)71-59(51)61-57(67)58-62(73-61)60-52(40-56(72-60)54-36-34-50(70-54)38-46(43-65)44-66)68(58)48(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-40,47-48H,5-32H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCCCCC(n1c2cc(sc2c2c1c1c(s2)c2c(n1C(CCCCCCCC)CCCCCCCC)cc(s2)c1ccc(s1)C=C(C#N)C#N)c1ccc(s1)C=C(C#N)C#N)CCCCCCCC, and by the IUPAC name[cheminf_000107]: 2-[[5-[14-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,17-di(heptadecan-9-yl)-7,10,13lambda4-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12,13,15-heptaen-6-yl]thiophen-2-yl]methylidene]propanedinitrile.

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

CC(O)=O

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-58779

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
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:0000596 | distortionless enhancement with polarization transfer (DEPT)

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

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

CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

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