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

C66H61N3O — CID 153482717

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

2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153482717) has the molecular formula C66H61N3O and a molecular weight of 915.25 g/mol. Its IUPAC name is 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153482717
• Molecular Formula: C66H61N3O
• Molecular Weight: 915.25 g/mol
• Exact Mass: 914.50
• IUPAC Name: 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2c(-c3ccccc3)cccc2C(C)(C)C)ccc1-n1c(-c2cc(C(C)C)cc(C(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccc(C)cc5)ccn4)c3)cccc21
• InChI: InChI=1S/C66H61N3O/c1-41(2)50-38-56(42(3)4)64(70)57(39-50)65-68-63-55(52-35-51(45-18-12-10-13-19-45)36-53(37-52)59-40-48(32-33-67-59)46-28-26-43(5)27-29-46)23-17-25-61(63)69(65)60-31-30-49(34-44(60)6)62-54(47-20-14-11-15-21-47)22-16-24-58(62)66(7,8)9/h10-42,70H,1-9H3/i6D3
• InChIKey: TVWNVFDYESHIFE-UNLAWSRZSA-N
• XLogP: 17.96
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.25
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The IUPAC name of 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153482717) is 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C([2H])([2H])c1cc(-c2c(-c3ccccc3)cccc2C(C)(C)C)ccc1-n1c(-c2cc(C(C)C)cc(C(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccc(C)cc5)ccn4)c3)cccc21.

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

The InChIKey is TVWNVFDYESHIFE-UNLAWSRZSA-N. The full InChI is InChI=1S/C66H61N3O/c1-41(2)50-38-56(42(3)4)64(70)57(39-50)65-68-63-55(52-35-51(45-18-12-10-13-19-45)36-53(37-52)59-40-48(32-33-67-59)46-28-26-43(5)27-29-46)23-17-25-61(63)69(65)60-31-30-49(34-44(60)6)62-54(47-20-14-11-15-21-47)22-16-24-58(62)66(7,8)9/h10-42,70H,1-9H3/i6D3.

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

2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 915.25 g/mol, XLogP of 17.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153482717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).