4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole

C50H80S2 — CID 71245542

IUPAC4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCCCCCCCCC(CCCCCCCC)Cc1cc2ccsc2c2c(CC(CCCCCCCC)CCCCCCCC)cc3ccsc3c12
InChIInChI=1S/C50H80S2/c1-5-9-13-17-21-25-29-41(30-26-22-18-14-10-6-2)37-45-39-43-33-35-52-50(43)48-46(40-44-34-36-51-49(44)47(45)48)38-42(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-36,39-42H,5-32,37-38H2,1-4H3
InChIKeyLSINJKATWLTRDO-UHFFFAOYSA-N
MW745.32 g/mol
LogP18.59
Rot. Bonds32

About 4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole

4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole (PubChem CID 71245542) has the molecular formula C50H80S2 and a molecular weight of 745.32 g/mol. Its IUPAC name is 4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole.

Molecular Properties

Compound Name4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
PubChem CID71245542
Molecular FormulaC50H80S2
Molecular Weight745.32 g/mol
Exact Mass744.57
IUPAC Name4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCCCCCCCCC(CCCCCCCC)Cc1cc2ccsc2c2c(CC(CCCCCCCC)CCCCCCCC)cc3ccsc3c12
InChIInChI=1S/C50H80S2/c1-5-9-13-17-21-25-29-41(30-26-22-18-14-10-6-2)37-45-39-43-33-35-52-50(43)48-46(40-44-34-36-51-49(44)47(45)48)38-42(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-36,39-42H,5-32,37-38H2,1-4H3
InChIKeyLSINJKATWLTRDO-UHFFFAOYSA-N
XLogP18.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.32
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole?
The IUPAC name of 4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole (CID 71245542) is 4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole.
What is the SMILES notation for 4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole?
The canonical SMILES for 4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole is CCCCCCCCC(CCCCCCCC)Cc1cc2ccsc2c2c(CC(CCCCCCCC)CCCCCCCC)cc3ccsc3c12.
What is the InChIKey of 4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole?
The InChIKey is LSINJKATWLTRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80S2/c1-5-9-13-17-21-25-29-41(30-26-22-18-14-10-6-2)37-45-39-43-33-35-52-50(43)48-46(40-44-34-36-51-49(44)47(45)48)38-42(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-36,39-42H,5-32,37-38H2,1-4H3.
What are the key properties of 4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole?
4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole has a molecular weight of 745.32 g/mol, XLogP of 18.59, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole is sourced from PubChem (CID 71245542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).