9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole

C38H25FN4S — CID 140954863

About 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole

9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole (PubChem CID 140954863) has the molecular formula C38H25FN4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 140954863
• Molecular Formula: C38H25FN4S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.18
• IUPAC Name: 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
• SMILES: Cn1c(-c2cccc(C(F)c3ccc4c5cc6sc7ccccc7c6cc5n(-c5ccccn5)c4c3)c2)nc2ccccc21
• InChI: InChI=1S/C38H25FN4S/c1-42-31-13-4-3-12-30(31)41-38(42)25-10-8-9-23(19-25)37(39)24-16-17-26-28-22-35-29(27-11-2-5-14-34(27)44-35)21-33(28)43(32(26)20-24)36-15-6-7-18-40-36/h2-22,37H,1H3
• InChIKey: NOKDEVZGWSJUHB-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole (CID 140954863) is 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole is Cn1c(-c2cccc(C(F)c3ccc4c5cc6sc7ccccc7c6cc5n(-c5ccccn5)c4c3)c2)nc2ccccc21.

What is the InChIKey of 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is NOKDEVZGWSJUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4S/c1-42-31-13-4-3-12-30(31)41-38(42)25-10-8-9-23(19-25)37(39)24-16-17-26-28-22-35-29(27-11-2-5-14-34(27)44-35)21-33(28)43(32(26)20-24)36-15-6-7-18-40-36/h2-22,37H,1H3.

What are the key properties of 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?

9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 588.71 g/mol, XLogP of 10.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 140954863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).