2-[7-heptadecan-9-yl-10-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octylthieno[2,3-c]pyrrole-4,6-dione

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/C53H73N3O4S4/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)56-40-35-44(42-33-38-46(61-42)52(59)54(50(38)57)31-27-23-19-15-11-7-3)63-48(40)49-41(56)36-45(64-49)43-34-39-47(62-43)53(60)55(51(39)58)32-28-24-20-16-12-8-4/h33-37H,5-32H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCCCCC(n1c2cc(sc2c2c1cc(s2)c1cc2c(s1)C(=O)N(C2=O)CCCCCCCC)c1cc2c(s1)C(=O)N(C2=O)CCCCCCCC)CCCCCCCC, and by the IUPAC name[cheminf_000107]: 2-[7-heptadecan-9-yl-10-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octylthieno[2,3-c]pyrrole-4,6-dione.

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-58861

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: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)

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

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

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