8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine

C36H31N3O — CID 129021274

About 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine

8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 129021274) has the molecular formula C36H31N3O and a molecular weight of 521.66 g/mol. Its IUPAC name is 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 129021274
• Molecular Formula: C36H31N3O
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.25
• IUPAC Name: 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2ncccc23)nc2ccccc21
• InChI: InChI=1S/C36H31N3O/c1-22(2)29-20-25(24-12-6-5-7-13-24)21-30(23(3)4)33(29)39-32-18-9-8-17-31(32)38-35(39)28-15-10-14-26-27-16-11-19-37-36(27)40-34(26)28/h5-23H,1-4H3
• InChIKey: USINECDUXUATKG-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 129021274) is 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2ncccc23)nc2ccccc21.

What is the InChIKey of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is USINECDUXUATKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O/c1-22(2)29-20-25(24-12-6-5-7-13-24)21-30(23(3)4)33(29)39-32-18-9-8-17-31(32)38-35(39)28-15-10-14-26-27-16-11-19-37-36(27)40-34(26)28/h5-23H,1-4H3.

What are the key properties of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?

8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 521.66 g/mol, XLogP of 9.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 129021274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).