7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole

C41H24N6O2S — CID 141113494

About 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole

7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole (PubChem CID 141113494) has the molecular formula C41H24N6O2S and a molecular weight of 664.75 g/mol. Its IUPAC name is 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole.

Molecular Properties

• Compound Name: 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole
• PubChem CID: 141113494
• Molecular Formula: C41H24N6O2S
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.17
• IUPAC Name: 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole
• SMILES: c1c[nH]c(-c2c(-c3c[nH]nn3)c(-c3cc4ccccc4s3)c(-c3cc4ccccc4o3)c3[nH]c(-c4cccc5oc6ccccc6c45)nc23)c1
• InChI: InChI=1S/C41H24N6O2S/c1-4-14-28-22(9-1)19-31(48-28)37-38(33-20-23-10-2-6-17-32(23)50-33)35(27-21-43-47-46-27)36(26-13-8-18-42-26)39-40(37)45-41(44-39)25-12-7-16-30-34(25)24-11-3-5-15-29(24)49-30/h1-21,42H,(H,44,45)(H,43,46,47)
• InChIKey: RZHDDXODRICKSW-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 112.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole?

The IUPAC name of 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole (CID 141113494) is 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole.

What is the SMILES notation for 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole?

The canonical SMILES for 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole is c1c[nH]c(-c2c(-c3c[nH]nn3)c(-c3cc4ccccc4s3)c(-c3cc4ccccc4o3)c3[nH]c(-c4cccc5oc6ccccc6c45)nc23)c1.

What is the InChIKey of 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole?

The InChIKey is RZHDDXODRICKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N6O2S/c1-4-14-28-22(9-1)19-31(48-28)37-38(33-20-23-10-2-6-17-32(23)50-33)35(27-21-43-47-46-27)36(26-13-8-18-42-26)39-40(37)45-41(44-39)25-12-7-16-30-34(25)24-11-3-5-15-29(24)49-30/h1-21,42H,(H,44,45)(H,43,46,47).

What are the key properties of 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole?

7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole has a molecular weight of 664.75 g/mol, XLogP of 11.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole is sourced from PubChem (CID 141113494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).