8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine

C54H59N3O — CID 176646015

About 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine

8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 176646015) has the molecular formula C54H59N3O and a molecular weight of 766.09 g/mol. Its IUPAC name is 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 176646015
• Molecular Formula: C54H59N3O
• Molecular Weight: 766.09 g/mol
• Exact Mass: 765.47
• IUPAC Name: 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: CC(C)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc23)nc2ccccc21
• InChI: InChI=1S/C54H59N3O/c1-32(2)43-29-35(34-21-23-37(24-22-34)52(5,6)7)30-44(33(3)4)48(43)57-47-20-15-14-19-46(47)55-50(57)42-18-16-17-40-41-25-26-45(56-51(41)58-49(40)42)36-27-38(53(8,9)10)31-39(28-36)54(11,12)13/h14-33H,1-13H3
• InChIKey: PCTRDWNECVTTSG-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.09
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine (CID 176646015) is 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine is CC(C)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc23)nc2ccccc21.

What is the InChIKey of 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is PCTRDWNECVTTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59N3O/c1-32(2)43-29-35(34-21-23-37(24-22-34)52(5,6)7)30-44(33(3)4)48(43)57-47-20-15-14-19-46(47)55-50(57)42-18-16-17-40-41-25-26-45(56-51(41)58-49(40)42)36-27-38(53(8,9)10)31-39(28-36)54(11,12)13/h14-33H,1-13H3.

What are the key properties of 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine?

8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 766.09 g/mol, XLogP of 15.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 176646015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).