2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol

C60H57N3O — CID 140833244

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 140833244) has the molecular formula C60H57N3O and a molecular weight of 836.14 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 140833244
• Molecular Formula: C60H57N3O
• Molecular Weight: 836.14 g/mol
• Exact Mass: 835.45
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccc(-c3ccccc3)cc2-c2ccccc2)c1
• InChI: InChI=1S/C60H57N3O/c1-58(2,3)46-33-44(32-45(34-46)52-36-43(30-31-61-52)40-22-15-11-16-23-40)48-26-19-27-54-55(48)62-57(50-37-47(59(4,5)6)38-51(56(50)64)60(7,8)9)63(54)53-29-28-42(39-20-13-10-14-21-39)35-49(53)41-24-17-12-18-25-41/h10-38,64H,1-9H3
• InChIKey: OJXITUMKTJORKZ-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.14
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol (CID 140833244) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccc(-c3ccccc3)cc2-c2ccccc2)c1.

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

The InChIKey is OJXITUMKTJORKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57N3O/c1-58(2,3)46-33-44(32-45(34-46)52-36-43(30-31-61-52)40-22-15-11-16-23-40)48-26-19-27-54-55(48)62-57(50-37-47(59(4,5)6)38-51(56(50)64)60(7,8)9)63(54)53-29-28-42(39-20-13-10-14-21-39)35-49(53)41-24-17-12-18-25-41/h10-38,64H,1-9H3.

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 836.14 g/mol, XLogP of 16.02, 7 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-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 140833244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).