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

C62H69N3O — CID 153476311

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

2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4-tert-butyl-6-methylphenol (PubChem CID 153476311) has the molecular formula C62H69N3O and a molecular weight of 877.28 g/mol. Its IUPAC name is 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4-tert-butyl-6-methylphenol.

Molecular Properties

• Compound Name: 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4-tert-butyl-6-methylphenol
• PubChem CID: 153476311
• Molecular Formula: C62H69N3O
• Molecular Weight: 877.28 g/mol
• Exact Mass: 876.58
• IUPAC Name: 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4-tert-butyl-6-methylphenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2cc(C([2H])(C)C)cc(C([2H])(C)C)c2)ccc1-n1c(-c2cc(C(C)(C)C)cc(C)c2O)nc2c(-c3cc(-c4cc(-c5ccc(C(C)(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21
• InChI: InChI=1S/C62H69N3O/c1-37(2)44-29-45(38(3)4)31-46(30-44)42-21-24-55(39(5)27-42)65-56-18-16-17-52(57(56)64-59(65)53-36-50(61(10,11)12)28-40(6)58(53)66)47-32-48(34-51(33-47)62(13,14)15)54-35-43(25-26-63-54)41-19-22-49(23-20-41)60(7,8)9/h16-38,66H,1-15H3/i5D3,37D,38D
• InChIKey: UMWBVNCQPSXSLC-GYJFDAHASA-N
• XLogP: 17.22
• 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	877.28
LogP ≤ 5	17.22
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-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4-tert-butyl-6-methylphenol?

The IUPAC name of 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4-tert-butyl-6-methylphenol (CID 153476311) is 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4-tert-butyl-6-methylphenol.

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

The canonical SMILES for 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4-tert-butyl-6-methylphenol is [2H]C([2H])([2H])c1cc(-c2cc(C([2H])(C)C)cc(C([2H])(C)C)c2)ccc1-n1c(-c2cc(C(C)(C)C)cc(C)c2O)nc2c(-c3cc(-c4cc(-c5ccc(C(C)(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21.

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

The InChIKey is UMWBVNCQPSXSLC-GYJFDAHASA-N. The full InChI is InChI=1S/C62H69N3O/c1-37(2)44-29-45(38(3)4)31-46(30-44)42-21-24-55(39(5)27-42)65-56-18-16-17-52(57(56)64-59(65)53-36-50(61(10,11)12)28-40(6)58(53)66)47-32-48(34-51(33-47)62(13,14)15)54-35-43(25-26-63-54)41-19-22-49(23-20-41)60(7,8)9/h16-38,66H,1-15H3/i5D3,37D,38D.

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

2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4-tert-butyl-6-methylphenol has a molecular weight of 877.28 g/mol, XLogP of 17.22, 9 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-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4-tert-butyl-6-methylphenol is sourced from PubChem (CID 153476311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).