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

C36H30FN3O — CID 156668460

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

2-fluoro-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 156668460) has the molecular formula C36H30FN3O and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-fluoro-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-fluoro-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 156668460
• Molecular Formula: C36H30FN3O
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-fluoro-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(-c2cccc3c2oc2nc(F)ccc23)nc2ccccc21
• InChI: InChI=1S/C36H30FN3O/c1-21(2)28-19-24(23-11-6-5-7-12-23)20-29(22(3)4)33(28)40-31-16-9-8-15-30(31)38-35(40)27-14-10-13-25-26-17-18-32(37)39-36(26)41-34(25)27/h5-22H,1-4H3
• InChIKey: BFTFNDROGSWCCH-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 156668460) is 2-fluoro-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 2-fluoro-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-fluoro-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(-c2cccc3c2oc2nc(F)ccc23)nc2ccccc21.

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

The InChIKey is BFTFNDROGSWCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN3O/c1-21(2)28-19-24(23-11-6-5-7-12-23)20-29(22(3)4)33(28)40-31-16-9-8-15-30(31)38-35(40)27-14-10-13-25-26-17-18-32(37)39-36(26)41-34(25)27/h5-22H,1-4H3.

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

2-fluoro-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 539.65 g/mol, XLogP of 10.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-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 156668460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).