C76H86I2N2S8

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/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1cc(sc1c1cc(c(s1)c1sc(cc1CCCC)c1sc(cc1CCCC)I)CCCC)c1ccc2c(n1)c1nc(ccc1cc2)c1cc(c(s1)c1cc(c(s1)c1sc(cc1CCCC)c1sc(cc1CCCC)I)CCCC)CCCC, 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-58451

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

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)

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

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

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

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