8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine

C47H36FN3O — CID 156671268

About 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine

8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 156671268) has the molecular formula C47H36FN3O and a molecular weight of 677.82 g/mol. Its IUPAC name is 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 156671268
• Molecular Formula: C47H36FN3O
• Molecular Weight: 677.82 g/mol
• Exact Mass: 677.28
• IUPAC Name: 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(Cn2c(-c3cccc4c3oc3nc(-c5ccc(F)cc5)ccc34)nc3ccccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C47H36FN3O/c1-47(2,3)33-27-38(30-13-6-4-7-14-30)40(39(28-33)31-15-8-5-9-16-31)29-51-43-20-11-10-19-42(43)49-45(51)37-18-12-17-35-36-25-26-41(50-46(36)52-44(35)37)32-21-23-34(48)24-22-32/h4-28H,29H2,1-3H3
• InChIKey: BJRSUHAQFQRPMU-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.82
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine (CID 156671268) is 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine is CC(C)(C)c1cc(-c2ccccc2)c(Cn2c(-c3cccc4c3oc3nc(-c5ccc(F)cc5)ccc34)nc3ccccc32)c(-c2ccccc2)c1.

What is the InChIKey of 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is BJRSUHAQFQRPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36FN3O/c1-47(2,3)33-27-38(30-13-6-4-7-14-30)40(39(28-33)31-15-8-5-9-16-31)29-51-43-20-11-10-19-42(43)49-45(51)37-18-12-17-35-36-25-26-41(50-46(36)52-44(35)37)32-21-23-34(48)24-22-32/h4-28H,29H2,1-3H3.

What are the key properties of 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine?

8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 677.82 g/mol, XLogP of 12.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 156671268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).