C92H60S21

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/C92H60S21/c1-45-13-21-59(95-45)53-39-77(107-85(53)71-25-17-49(5)99-71)65-31-29-63(103-65)57-43-81(111-89(57)75-35-33-67(105-75)79-41-55(61-23-15-47(3)97-61)87(109-79)73-27-19-51(7)101-73)83-84(92(70-12-10-38-94-70)113-91(83)69-11-9-37-93-69)82-44-58(64-30-32-66(104-64)78-40-54(60-22-14-46(2)96-60)86(108-78)72-26-18-50(6)100-72)90(112-82)76-36-34-68(106-76)80-42-56(62-24-16-48(4)98-62)88(110-80)74-28-20-52(8)102-74/h9-44H,1-8H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(s1)c1sc(cc1c1ccc(s1)C)c1ccc(s1)c1cc(sc1c1ccc(s1)c1cc(c(s1)c1ccc(s1)C)c1ccc(s1)C)c1c(sc(c1c1cc(c(s1)c1ccc(s1)c1cc(c(s1)c1ccc(s1)C)c1ccc(s1)C)c1ccc(s1)c1cc(c(s1)c1ccc(s1)C)c1ccc(s1)C)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-51191

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

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

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

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)

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