C84H44S21

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/C84H44S21/c1-9-57(85-31-1)73-39-45(79(100-73)67-13-5-35-89-67)51-19-25-65(95-51)77-43-49(83(104-77)71-29-21-55(97-71)47-41-75(59-11-3-33-87-59)102-81(47)69-15-7-37-91-69)53-17-23-61(93-53)63-27-28-64(99-63)62-24-18-54(94-62)50-44-78(66-26-20-52(96-66)46-40-74(58-10-2-32-86-58)101-80(46)68-14-6-36-90-68)105-84(50)72-30-22-56(98-72)48-42-76(60-12-4-34-88-60)103-82(48)70-16-8-38-92-70/h1-44H, and canonical SMILES descriptor[cheminf_000007]: c1csc(c1)c1sc(cc1c1ccc(s1)c1sc(cc1c1ccc(s1)c1ccc(s1)c1ccc(s1)c1cc(sc1c1ccc(s1)c1cc(sc1c1cccs1)c1cccs1)c1ccc(s1)c1cc(sc1c1cccs1)c1cccs1)c1ccc(s1)c1cc(sc1c1cccs1)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-51678

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

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

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: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