C90H42S18

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/C90H42S18/c1-7-55(91-49-1)13-19-61-25-31-67(97-61)73-37-43-79(103-73)85-86(80-44-38-74(104-80)68-32-26-62(98-68)20-14-56-8-2-50-92-56)88(82-46-40-76(106-82)70-34-28-64(100-70)22-16-58-10-4-52-94-58)90(84-48-42-78(108-84)72-36-30-66(102-72)24-18-60-12-6-54-96-60)89(83-47-41-77(107-83)71-35-29-65(101-71)23-17-59-11-5-53-95-59)87(85)81-45-39-75(105-81)69-33-27-63(99-69)21-15-57-9-3-51-93-57/h1-12,25-54H, and canonical SMILES descriptor[cheminf_000007]: c1csc(c1)C#Cc1ccc(s1)c1ccc(s1)c1c(c2ccc(s2)c2ccc(s2)C#Cc2cccs2)c(c2ccc(s2)c2ccc(s2)C#Cc2cccs2)c(c(c1c1ccc(s1)c1ccc(s1)C#Cc1cccs1)c1ccc(s1)c1ccc(s1)C#Cc1cccs1)c1ccc(s1)c1ccc(s1)C#Cc1cccs1, 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-50924

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:0000596 | distortionless enhancement with polarization transfer (DEPT)

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

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

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

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

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