2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-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]cyclohex-2-en-1-ylidene]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/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1CC(CCCC)CC)cc(s2)C1=CC(=C(C#N)C#N)CCC1)C1=CC(=C(C#N)C#N)CCC1)CC, and by the IUPAC name[cheminf_000107]: 2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-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]cyclohex-2-en-1-ylidene]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-58329

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

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

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

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

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

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

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