2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C57H51N3O — CID 153477117

About 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol

2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153477117) has the molecular formula C57H51N3O and a molecular weight of 795.06 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153477117
• Molecular Formula: C57H51N3O
• Molecular Weight: 795.06 g/mol
• Exact Mass: 794.41
• IUPAC Name: 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(CC(C)C)cc4-c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C57H51N3O/c1-36(2)28-40-20-25-53(50(31-40)44-16-11-8-12-17-44)60-54-19-13-18-49(55(54)59-57(60)51-30-38(5)29-39(6)56(51)61)47-32-46(42-14-9-7-10-15-42)33-48(34-47)52-35-45(26-27-58-52)43-23-21-41(22-24-43)37(3)4/h7-27,29-37,61H,28H2,1-6H3/i37D
• InChIKey: XEEJOQCLNFIPLA-QUBACOGTSA-N
• XLogP: 15.07
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.06
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153477117) is 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

What is the SMILES notation for 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The canonical SMILES for 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(CC(C)C)cc4-c4ccccc4)c3)c2)cc1.

What is the InChIKey of 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The InChIKey is XEEJOQCLNFIPLA-QUBACOGTSA-N. The full InChI is InChI=1S/C57H51N3O/c1-36(2)28-40-20-25-53(50(31-40)44-16-11-8-12-17-44)60-54-19-13-18-49(55(54)59-57(60)51-30-38(5)29-39(6)56(51)61)47-32-46(42-14-9-7-10-15-42)33-48(34-47)52-35-45(26-27-58-52)43-23-21-41(22-24-43)37(3)4/h7-27,29-37,61H,28H2,1-6H3/i37D.

What are the key properties of 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 795.06 g/mol, XLogP of 15.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153477117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).