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

C56H49N3O — CID 176593472

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

4-tert-butyl-2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6-phenyl-1-(2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 176593472) has the molecular formula C56H49N3O and a molecular weight of 780.03 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6-phenyl-1-(2-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6-phenyl-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 176593472
• Molecular Formula: C56H49N3O
• Molecular Weight: 780.03 g/mol
• Exact Mass: 779.39
• IUPAC Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6-phenyl-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cc(-c3ccccc3)cc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccccc2-c2ccccc2)c1
• InChI: InChI=1S/C56H49N3O/c1-55(2,3)44-26-27-52(60)48(36-44)54-58-53-47(42-30-43(32-45(31-42)56(4,5)6)49-34-40(28-29-57-49)37-18-10-7-11-19-37)33-41(38-20-12-8-13-21-38)35-51(53)59(54)50-25-17-16-24-46(50)39-22-14-9-15-23-39/h7-36,60H,1-6H3
• InChIKey: VAQBSGCULSTQNO-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.03
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6-phenyl-1-(2-phenylphenyl)benzimidazol-2-yl]phenol (CID 176593472) is 4-tert-butyl-2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6-phenyl-1-(2-phenylphenyl)benzimidazol-2-yl]phenol.

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

The canonical SMILES for 4-tert-butyl-2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6-phenyl-1-(2-phenylphenyl)benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cc(-c3ccccc3)cc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccccc2-c2ccccc2)c1.

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

The InChIKey is VAQBSGCULSTQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49N3O/c1-55(2,3)44-26-27-52(60)48(36-44)54-58-53-47(42-30-43(32-45(31-42)56(4,5)6)49-34-40(28-29-57-49)37-18-10-7-11-19-37)33-41(38-20-12-8-13-21-38)35-51(53)59(54)50-25-17-16-24-46(50)39-22-14-9-15-23-39/h7-36,60H,1-6H3.

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

4-tert-butyl-2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6-phenyl-1-(2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 780.03 g/mol, XLogP of 14.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6-phenyl-1-(2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 176593472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).