2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol

C61H59N3O — CID 153479201

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

2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol (PubChem CID 153479201) has the molecular formula C61H59N3O and a molecular weight of 858.21 g/mol. Its IUPAC name is 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol.

Molecular Properties

• Compound Name: 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol
• PubChem CID: 153479201
• Molecular Formula: C61H59N3O
• Molecular Weight: 858.21 g/mol
• Exact Mass: 857.52
• IUPAC Name: 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C(C)(C)C)c4O)n5-c4ccc(-c5cc(C([2H])(C)C)cc(C([2H])(C)C)c5)cc4C([2H])([2H])[2H])c3)c2)cc1
• InChI: InChI=1S/C61H59N3O/c1-37(2)46-30-47(38(3)4)32-49(31-46)44-23-24-56(41(7)29-44)64-57-18-14-17-52(58(57)63-60(64)53-27-40(6)28-54(59(53)65)61(8,9)10)50-33-48(42-15-12-11-13-16-42)34-51(35-50)55-36-45(25-26-62-55)43-21-19-39(5)20-22-43/h11-38,65H,1-10H3/i5D3,7D3,37D,38D
• InChIKey: IBZRITYKCYUXJB-LCIWGTQRSA-N
• XLogP: 16.60
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.21
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol?

The IUPAC name of 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol (CID 153479201) is 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol.

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

The canonical SMILES for 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C(C)(C)C)c4O)n5-c4ccc(-c5cc(C([2H])(C)C)cc(C([2H])(C)C)c5)cc4C([2H])([2H])[2H])c3)c2)cc1.

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

The InChIKey is IBZRITYKCYUXJB-LCIWGTQRSA-N. The full InChI is InChI=1S/C61H59N3O/c1-37(2)46-30-47(38(3)4)32-49(31-46)44-23-24-56(41(7)29-44)64-57-18-14-17-52(58(57)63-60(64)53-27-40(6)28-54(59(53)65)61(8,9)10)50-33-48(42-15-12-11-13-16-42)34-51(35-50)55-36-45(25-26-62-55)43-21-19-39(5)20-22-43/h11-38,65H,1-10H3/i5D3,7D3,37D,38D.

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

2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol has a molecular weight of 858.21 g/mol, XLogP of 16.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 153479201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).