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

C49H38N4O — CID 171051825

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

4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile (PubChem CID 171051825) has the molecular formula C49H38N4O and a molecular weight of 698.87 g/mol. Its IUPAC name is 4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile
• PubChem CID: 171051825
• Molecular Formula: C49H38N4O
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.30
• IUPAC Name: 4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2nc(-c4ccc(C#N)cc4)ccc23)nc2ccccc21
• InChI: InChI=1S/C49H38N4O/c1-30(2)41-27-37(35-23-21-34(22-24-35)33-11-6-5-7-12-33)28-42(31(3)4)46(41)53-45-16-9-8-15-44(45)51-48(53)40-14-10-13-38-39-25-26-43(52-49(39)54-47(38)40)36-19-17-32(29-50)18-20-36/h5-28,30-31H,1-4H3
• InChIKey: XQYNTMNTMQFYCK-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 67.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile (CID 171051825) is 4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2nc(-c4ccc(C#N)cc4)ccc23)nc2ccccc21.

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

The InChIKey is XQYNTMNTMQFYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N4O/c1-30(2)41-27-37(35-23-21-34(22-24-35)33-11-6-5-7-12-33)28-42(31(3)4)46(41)53-45-16-9-8-15-44(45)51-48(53)40-14-10-13-38-39-25-26-43(52-49(39)54-47(38)40)36-19-17-32(29-50)18-20-36/h5-28,30-31H,1-4H3.

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

4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile has a molecular weight of 698.87 g/mol, XLogP of 13.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 171051825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).