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

C63H55N3O — CID 153479287

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

2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153479287) has the molecular formula C63H55N3O and a molecular weight of 873.17 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153479287
• Molecular Formula: C63H55N3O
• Molecular Weight: 873.17 g/mol
• Exact Mass: 872.45
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2c(-c3ccccc3)cccc2C(C)(C)C)ccc1-n1c(-c2ccccc2O)nc2c(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)ccn4)cc(C(C)(C)C)c3)cccc21
• InChI: InChI=1S/C63H55N3O/c1-41-36-47(59-51(45-20-12-9-13-21-45)23-16-25-54(59)63(5,6)7)32-33-56(41)66-57-26-17-24-52(60(57)65-61(66)53-22-14-15-27-58(53)67)48-37-49(39-50(38-48)62(2,3)4)55-40-46(34-35-64-55)44-30-28-43(29-31-44)42-18-10-8-11-19-42/h8-40,67H,1-7H3/i1D3
• InChIKey: VSSLBOPLCWLMDO-FIBGUPNXSA-N
• XLogP: 16.70
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.17
LogP ≤ 5	16.70
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-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153479287) is 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-c2c(-c3ccccc3)cccc2C(C)(C)C)ccc1-n1c(-c2ccccc2O)nc2c(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)ccn4)cc(C(C)(C)C)c3)cccc21.

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

The InChIKey is VSSLBOPLCWLMDO-FIBGUPNXSA-N. The full InChI is InChI=1S/C63H55N3O/c1-41-36-47(59-51(45-20-12-9-13-21-45)23-16-25-54(59)63(5,6)7)32-33-56(41)66-57-26-17-24-52(60(57)65-61(66)53-22-14-15-27-58(53)67)48-37-49(39-50(38-48)62(2,3)4)55-40-46(34-35-64-55)44-30-28-43(29-31-44)42-18-10-8-11-19-42/h8-40,67H,1-7H3/i1D3.

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

2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 873.17 g/mol, XLogP of 16.70, 9 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-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153479287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).