C80H42S20

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/C80H42S20/c1-13-49(81-25-1)43-37-61(93-71(43)55-19-7-31-87-55)67-69(63-39-45(51-15-3-27-83-51)73(95-63)57-21-9-33-89-57)79(99-77(67)65-41-47(53-17-5-29-85-53)75(97-65)59-23-11-35-91-59)80-70(64-40-46(52-16-4-28-84-52)74(96-64)58-22-10-34-90-58)68(62-38-44(50-14-2-26-82-50)72(94-62)56-20-8-32-88-56)78(100-80)66-42-48(54-18-6-30-86-54)76(98-66)60-24-12-36-92-60/h1-42H, and canonical SMILES descriptor[cheminf_000007]: c1csc(c1)c1cc(sc1c1cccs1)c1c(c2cc(c(s2)c2cccs2)c2cccs2)c(sc1c1sc(c(c1c1cc(c(s1)c1cccs1)c1cccs1)c1cc(c(s1)c1cccs1)c1cccs1)c1cc(c(s1)c1cccs1)c1cccs1)c1cc(c(s1)c1cccs1)c1cccs1, 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]:

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-51183

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

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

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

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