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

C37H30N4O — CID 171051864

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

4-[8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile (PubChem CID 171051864) has the molecular formula C37H30N4O and a molecular weight of 546.67 g/mol. Its IUPAC name is 4-[8-[1-[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-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile
• PubChem CID: 171051864
• Molecular Formula: C37H30N4O
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.24
• IUPAC Name: 4-[8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2oc2nc(-c4ccc(C#N)cc4)ccc23)nc2ccccc21
• InChI: InChI=1S/C37H30N4O/c1-22(2)26-9-7-10-27(23(3)4)34(26)41-33-14-6-5-13-32(33)39-36(41)30-12-8-11-28-29-19-20-31(40-37(29)42-35(28)30)25-17-15-24(21-38)16-18-25/h5-20,22-23H,1-4H3
• InChIKey: ZEZHQBURLVWRLR-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 67.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[8-[1-[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-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile (CID 171051864) is 4-[8-[1-[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-[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-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile is CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2oc2nc(-c4ccc(C#N)cc4)ccc23)nc2ccccc21.

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

The InChIKey is ZEZHQBURLVWRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O/c1-22(2)26-9-7-10-27(23(3)4)34(26)41-33-14-6-5-13-32(33)39-36(41)30-12-8-11-28-29-19-20-31(40-37(29)42-35(28)30)25-17-15-24(21-38)16-18-25/h5-20,22-23H,1-4H3.

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

4-[8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile has a molecular weight of 546.67 g/mol, XLogP of 9.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 171051864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).