2-[[5-[5-[10-[5-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-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/C64H77N5S6/c1-7-13-18-22-27-47-33-59(70-53(47)31-45(39-65)40-66)61-49(29-24-20-15-9-3)35-55(72-61)57-37-51-63(74-57)64-52(69(51)43-44(12-6)26-17-11-5)38-58(75-64)56-36-50(30-25-21-16-10-4)62(73-56)60-34-48(28-23-19-14-8-2)54(71-60)32-46(41-67)42-68/h31-38,44H,7-30,43H2,1-6H3, and canonical SMILES descriptor[cheminf_000007]: CCCCC(Cn1c2cc(sc2c2c1cc(s2)c1cc(c(s1)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)CCCCCC)c1cc(c(s1)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)CCCCCC)CC, and by the IUPAC name[cheminf_000107]: 2-[[5-[5-[10-[5-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-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]:

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-51682

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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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