3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole

C31H20N2S — CID 123465900

IUPAC3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3ccc4c5c(ccc43)sc3ccccc35)c2)cc1
InChIInChI=1S/C31H20N2S/c1-3-9-21(10-4-1)23-19-26(22-11-5-2-6-12-22)32-30(20-23)33-18-17-24-27(33)15-16-29-31(24)25-13-7-8-14-28(25)34-29/h1-20H
InChIKeyREQRHYQMGJWHMC-UHFFFAOYSA-N
MW452.58 g/mol
LogP8.73
Rot. Bonds3

About 3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole

3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole (PubChem CID 123465900) has the molecular formula C31H20N2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole.

Molecular Properties

Compound Name3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole
PubChem CID123465900
Molecular FormulaC31H20N2S
Molecular Weight452.58 g/mol
Exact Mass452.13
IUPAC Name3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3ccc4c5c(ccc43)sc3ccccc35)c2)cc1
InChIInChI=1S/C31H20N2S/c1-3-9-21(10-4-1)23-19-26(22-11-5-2-6-12-22)32-30(20-23)33-18-17-24-27(33)15-16-29-31(24)25-13-7-8-14-28(25)34-29/h1-20H
InChIKeyREQRHYQMGJWHMC-UHFFFAOYSA-N
XLogP8.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole 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 3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole?
The IUPAC name of 3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole (CID 123465900) is 3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole.
What is the SMILES notation for 3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole?
The canonical SMILES for 3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole is c1ccc(-c2cc(-c3ccccc3)nc(-n3ccc4c5c(ccc43)sc3ccccc35)c2)cc1.
What is the InChIKey of 3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole?
The InChIKey is REQRHYQMGJWHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2S/c1-3-9-21(10-4-1)23-19-26(22-11-5-2-6-12-22)32-30(20-23)33-18-17-24-27(33)15-16-29-31(24)25-13-7-8-14-28(25)34-29/h1-20H.
What are the key properties of 3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole?
3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole has a molecular weight of 452.58 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-e]indole is sourced from PubChem (CID 123465900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).