C121H68S24

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/C121H68S24/c1-17-89(122-33-1)81-61-105(138-113(81)97-25-9-41-130-97)69-49-70(106-62-82(90-18-2-34-123-90)114(139-106)98-26-10-42-131-98)54-77(53-69)121(78-55-71(107-63-83(91-19-3-35-124-91)115(140-107)99-27-11-43-132-99)50-72(56-78)108-64-84(92-20-4-36-125-92)116(141-108)100-28-12-44-133-100,79-57-73(109-65-85(93-21-5-37-126-93)117(142-109)101-29-13-45-134-101)51-74(58-79)110-66-86(94-22-6-38-127-94)118(143-110)102-30-14-46-135-102)80-59-75(111-67-87(95-23-7-39-128-95)119(144-111)103-31-15-47-136-103)52-76(60-80)112-68-88(96-24-8-40-129-96)120(145-112)104-32-16-48-137-104/h1-68H, and canonical SMILES descriptor[cheminf_000007]: c1csc(c1)c1sc(cc1c1cccs1)c1cc(cc(c1)C(c1cc(cc(c1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1cccs1)c1cccs1)(c1cc(cc(c1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1cccs1)c1cccs1)c1cc(cc(c1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)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-51199

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

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

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

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

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

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

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