4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine

C35H22N2S — CID 122693097

IUPAC4-(3-carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine
SMILESC1=CC=C(C=C1)C2=CC=CC3=C2SC4=C(C=CN=C34)C5=CC(=CC=C5)N6C7=CC=CC=C7C8=CC=CC=C86
InChIInChI=1S/C35H22N2S/c1-2-10-23(11-3-1)26-16-9-17-30-33-35(38-34(26)30)27(20-21-36-33)24-12-8-13-25(22-24)37-31-18-6-4-14-28(31)29-15-5-7-19-32(29)37/h1-22H
InChIKeyFFQXPBCDUGPYMF-UHFFFAOYSA-N
MW502.60 g/mol
LogP9.60
Rot. Bonds3

About 4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine

4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine (PubChem CID 122693097) has the molecular formula C35H22N2S and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine
PubChem CID122693097
Molecular FormulaC35H22N2S
Molecular Weight502.60 g/mol
Exact Mass502.15
IUPAC Name4-(3-carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine
SMILESC1=CC=C(C=C1)C2=CC=CC3=C2SC4=C(C=CN=C34)C5=CC(=CC=C5)N6C7=CC=CC=C7C8=CC=CC=C86
InChIInChI=1S/C35H22N2S/c1-2-10-23(11-3-1)26-16-9-17-30-33-35(38-34(26)30)27(20-21-36-33)24-12-8-13-25(22-24)37-31-18-6-4-14-28(31)29-15-5-7-19-32(29)37/h1-22H
InChIKeyFFQXPBCDUGPYMF-UHFFFAOYSA-N
XLogP9.60
TPSA46.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity788

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine (CID 122693097) is 4-(3-carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine is C1=CC=C(C=C1)C2=CC=CC3=C2SC4=C(C=CN=C34)C5=CC(=CC=C5)N6C7=CC=CC=C7C8=CC=CC=C86.
What is the InChIKey of 4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is FFQXPBCDUGPYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2S/c1-2-10-23(11-3-1)26-16-9-17-30-33-35(38-34(26)30)27(20-21-36-33)24-12-8-13-25(22-24)37-31-18-6-4-14-28(31)29-15-5-7-19-32(29)37/h1-22H.
What are the key properties of 4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine?
4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 502.60 g/mol, XLogP of 9.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-Carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 122693097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).