C75H73N5S6

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/C75H73N5S6/c1-5-9-13-18-28-52-40-69(81-63(52)38-50(46-76)47-77)71-54(30-20-15-11-7-3)42-65(83-71)67-44-59-73(85-67)74-60(75(59)57-34-24-26-36-61(57)80(56-32-22-17-23-33-56)62-37-27-25-35-58(62)75)45-68(86-74)66-43-55(31-21-16-12-8-4)72(84-66)70-41-53(29-19-14-10-6-2)64(82-70)39-51(48-78)49-79/h17,22-27,32-45H,5-16,18-21,28-31H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCCc1cc(sc1c1cc(c(s1)C=C(C#N)C#N)CCCCCC)c1cc2c(-c3c(C42c2ccccc2N(c2c4cccc2)c2ccccc2)cc(s3)c2cc(c(s2)c2cc(c(s2)C=C(C#N)C#N)CCCCCC)CCCCCC)s1, and by the IUPAC name[cheminf_000107]: .

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-56215

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

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

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