2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

C59H55N3O — CID 167332447

About 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 167332447) has the molecular formula C59H55N3O and a molecular weight of 822.11 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 167332447
• Molecular Formula: C59H55N3O
• Molecular Weight: 822.11 g/mol
• Exact Mass: 821.43
• IUPAC Name: 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccccc4-c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C59H55N3O/c1-38(2)39-26-28-41(29-27-39)43-30-31-60-52(35-43)46-33-44(40-18-11-9-12-19-40)32-45(34-46)49-23-17-25-54-55(49)61-57(50-36-47(58(3,4)5)37-51(56(50)63)59(6,7)8)62(54)53-24-16-15-22-48(53)42-20-13-10-14-21-42/h9-38,63H,1-8H3
• InChIKey: PUVQRSYEDWPIHC-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.11
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (CID 167332447) is 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is CC(C)c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccccc4-c4ccccc4)c3)c2)cc1.

What is the InChIKey of 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The InChIKey is PUVQRSYEDWPIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55N3O/c1-38(2)39-26-28-41(29-27-39)43-30-31-60-52(35-43)46-33-44(40-18-11-9-12-19-40)32-45(34-46)49-23-17-25-54-55(49)61-57(50-36-47(58(3,4)5)37-51(56(50)63)59(6,7)8)62(54)53-24-16-15-22-48(53)42-20-13-10-14-21-42/h9-38,63H,1-8H3.

What are the key properties of 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 822.11 g/mol, XLogP of 15.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 167332447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).