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

C55H47N3O — CID 153481254

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

2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153481254) has the molecular formula C55H47N3O and a molecular weight of 769.02 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153481254
• Molecular Formula: C55H47N3O
• Molecular Weight: 769.02 g/mol
• Exact Mass: 768.39
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)ccc1-c1ccccc1
• InChI: InChI=1S/C55H47N3O/c1-35-28-37(3)53(59)49(29-35)54-57-52-48(18-13-19-51(52)58(54)46-24-25-47(36(2)30-46)41-16-11-8-12-17-41)43-31-44(33-45(32-43)55(4,5)6)50-34-42(26-27-56-50)40-22-20-39(21-23-40)38-14-9-7-10-15-38/h7-34,59H,1-6H3/i2D3
• InChIKey: DYXYLYBBWGHRQN-BMSJAHLVSA-N
• XLogP: 14.35
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.02
LogP ≤ 5	14.35
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-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153481254) is 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)ccc1-c1ccccc1.

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

The InChIKey is DYXYLYBBWGHRQN-BMSJAHLVSA-N. The full InChI is InChI=1S/C55H47N3O/c1-35-28-37(3)53(59)49(29-35)54-57-52-48(18-13-19-51(52)58(54)46-24-25-47(36(2)30-46)41-16-11-8-12-17-41)43-31-44(33-45(32-43)55(4,5)6)50-34-42(26-27-56-50)40-22-20-39(21-23-40)38-14-9-7-10-15-38/h7-34,59H,1-6H3/i2D3.

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

2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 769.02 g/mol, XLogP of 14.35, 8 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-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153481254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).