C76H56S15

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/C76H56S15/c1-37-11-21-54(77-37)49-32-64(87-72(49)59-26-16-42(6)82-59)47-31-48(65-33-50(55-22-12-38(2)78-55)73(88-65)60-27-17-43(7)83-60)70(67-35-52(57-24-14-40(4)80-57)75(90-67)62-29-19-45(9)85-62)71(68-36-53(58-25-15-41(5)81-58)76(91-68)63-30-20-46(10)86-63)69(47)66-34-51(56-23-13-39(3)79-56)74(89-66)61-28-18-44(8)84-61/h11-36H,1-10H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(s1)c1cc(sc1c1ccc(s1)C)c1c(c2sc(c(c2)c2ccc(s2)C)c2ccc(s2)C)c(cc(c1c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C)c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C)c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C, 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-59060

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

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

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

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

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

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

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