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

C62H61N3O — CID 176593383

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

2-[4-[3-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4-tert-butylphenol (PubChem CID 176593383) has the molecular formula C62H61N3O and a molecular weight of 866.20 g/mol. Its IUPAC name is 2-[4-[3-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4-tert-butylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4-tert-butylphenol
• PubChem CID: 176593383
• Molecular Formula: C62H61N3O
• Molecular Weight: 866.20 g/mol
• Exact Mass: 865.49
• IUPAC Name: 2-[4-[3-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4-tert-butylphenol
• SMILES: [2H]C(C)(C)c1cc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)ccc4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)c3)c2)cc(C([2H])(C)C)c1
• InChI: InChI=1S/C62H61N3O/c1-39(2)44-30-45(40(3)4)32-47(31-44)43-28-29-63-55(36-43)49-34-46(41-18-13-11-14-19-41)33-48(35-49)52-22-17-23-57-59(52)64-60(54-38-51(62(8,9)10)25-27-58(54)66)65(57)56-26-24-50(61(5,6)7)37-53(56)42-20-15-12-16-21-42/h11-40,66H,1-10H3/i39D,40D
• InChIKey: FDWPRQGPMYAZNA-RJXBBTABSA-N
• XLogP: 16.97
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.20
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4-tert-butylphenol (CID 176593383) is 2-[4-[3-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4-tert-butylphenol.

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

The canonical SMILES for 2-[4-[3-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4-tert-butylphenol is [2H]C(C)(C)c1cc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)ccc4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)c3)c2)cc(C([2H])(C)C)c1.

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

The InChIKey is FDWPRQGPMYAZNA-RJXBBTABSA-N. The full InChI is InChI=1S/C62H61N3O/c1-39(2)44-30-45(40(3)4)32-47(31-44)43-28-29-63-55(36-43)49-34-46(41-18-13-11-14-19-41)33-48(35-49)52-22-17-23-57-59(52)64-60(54-38-51(62(8,9)10)25-27-58(54)66)65(57)56-26-24-50(61(5,6)7)37-53(56)42-20-15-12-16-21-42/h11-40,66H,1-10H3/i39D,40D.

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

2-[4-[3-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4-tert-butylphenol has a molecular weight of 866.20 g/mol, XLogP of 16.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4-tert-butylphenol is sourced from PubChem (CID 176593383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).