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

C53H51N3O — CID 153479407

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

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 153479407) has the molecular formula C53H51N3O and a molecular weight of 747.02 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 153479407
• Molecular Formula: C53H51N3O
• Molecular Weight: 747.02 g/mol
• Exact Mass: 746.41
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C53H51N3O/c1-34(2)35-21-23-36(24-22-35)38-27-28-54-46(32-38)40-29-39(30-42(31-40)53(6,7)8)43-18-14-19-48-50(43)55-51(44-17-12-13-20-49(44)57)56(48)47-26-25-41(52(3,4)5)33-45(47)37-15-10-9-11-16-37/h9-34,57H,1-8H3/i34D
• InChIKey: WCQJEZOLLVJMBV-RCCCNTGFSA-N
• XLogP: 14.18
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.02
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol (CID 153479407) is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol is [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1.

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

The InChIKey is WCQJEZOLLVJMBV-RCCCNTGFSA-N. The full InChI is InChI=1S/C53H51N3O/c1-34(2)35-21-23-36(24-22-35)38-27-28-54-46(32-38)40-29-39(30-42(31-40)53(6,7)8)43-18-14-19-48-50(43)55-51(44-17-12-13-20-49(44)57)56(48)47-26-25-41(52(3,4)5)33-45(47)37-15-10-9-11-16-37/h9-34,57H,1-8H3/i34D.

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

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 747.02 g/mol, XLogP of 14.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 153479407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).