C80H84N4S4

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/C80H84N4S4/c1-9-17-29-57-61(33-21-13-5)77-65-49-45-53-41-42-54-46-50-66(82-74(54)73(53)81-65)79-63(35-23-15-7)59(31-19-11-3)71(87-79)39-27-28-40-72-60(32-20-12-4)64(36-24-16-8)80(88-72)68-52-48-56-44-43-55-47-51-67(83-75(55)76(56)84-68)78-62(34-22-14-6)58(30-18-10-2)70(86-78)38-26-25-37-69(57)85-77/h41-52H,9-24,29-36H2,1-8H3/b77-65-,78-67-,79-66-,80-68-, and canonical SMILES descriptor[cheminf_000007]: CCCCc1c2-c3ccc4c(n3)c3nc(-c5sc(c(c5CCCC)CCCC)C#CC#Cc5sc(-c6nc7c8nc(-c9sc(C#CC#Cc(c1CCCC)s2)c(CCCC)c9CCCC)ccc8ccc7cc6)c(c5CCCC)CCCC)ccc3cc4, 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-58626

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

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

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

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

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

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

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