2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole

C36H36O2S2 — CID 71658320

IUPAC2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCCCCc1sc2c(ccc3c2ccc2c(-c4ccc(OC)cc4)c(CCCC)sc23)c1-c1ccc(OC)cc1
InChIInChI=1S/C36H36O2S2/c1-5-7-9-31-33(23-11-15-25(37-3)16-12-23)29-21-19-28-27(35(29)39-31)20-22-30-34(24-13-17-26(38-4)18-14-24)32(10-8-6-2)40-36(28)30/h11-22H,5-10H2,1-4H3
InChIKeyOPVPPJFKYZRTEX-UHFFFAOYSA-N
MW564.82 g/mol
LogP11.31
Rot. Bonds10

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

2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole (PubChem CID 71658320) has the molecular formula C36H36O2S2 and a molecular weight of 564.82 g/mol. Its IUPAC name is 2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole.

Molecular Properties

Compound Name2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole
PubChem CID71658320
Molecular FormulaC36H36O2S2
Molecular Weight564.82 g/mol
Exact Mass564.22
IUPAC Name2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCCCCc1sc2c(ccc3c2ccc2c(-c4ccc(OC)cc4)c(CCCC)sc23)c1-c1ccc(OC)cc1
InChIInChI=1S/C36H36O2S2/c1-5-7-9-31-33(23-11-15-25(37-3)16-12-23)29-21-19-28-27(35(29)39-31)20-22-30-34(24-13-17-26(38-4)18-14-24)32(10-8-6-2)40-36(28)30/h11-22H,5-10H2,1-4H3
InChIKeyOPVPPJFKYZRTEX-UHFFFAOYSA-N
XLogP11.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[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 2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole?
The IUPAC name of 2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole (CID 71658320) is 2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole.
What is the SMILES notation for 2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole?
The canonical SMILES for 2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole is CCCCc1sc2c(ccc3c2ccc2c(-c4ccc(OC)cc4)c(CCCC)sc23)c1-c1ccc(OC)cc1.
What is the InChIKey of 2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole?
The InChIKey is OPVPPJFKYZRTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O2S2/c1-5-7-9-31-33(23-11-15-25(37-3)16-12-23)29-21-19-28-27(35(29)39-31)20-22-30-34(24-13-17-26(38-4)18-14-24)32(10-8-6-2)40-36(28)30/h11-22H,5-10H2,1-4H3.
What are the key properties of 2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole?
2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole has a molecular weight of 564.82 g/mol, XLogP of 11.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole is sourced from PubChem (CID 71658320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).