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

C58H53N3O — CID 153478282

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

2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153478282) has the molecular formula C58H53N3O and a molecular weight of 812.11 g/mol. Its IUPAC name is 2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153478282
• Molecular Formula: C58H53N3O
• Molecular Weight: 812.11 g/mol
• Exact Mass: 811.44
• IUPAC Name: 2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(C([2H])(C)C)cc4-c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C58H53N3O/c1-36(2)43-25-26-54(51(32-43)42-17-12-9-13-18-42)61-55-20-14-19-49(56(55)60-58(61)52-34-45(37(3)4)33-50(38(5)6)57(52)62)47-29-46(40-15-10-8-11-16-40)30-48(31-47)53-35-44(27-28-59-53)41-23-21-39(7)22-24-41/h8-38,62H,1-7H3/i7D3,36D
• InChIKey: HFMUUPWITHCWSF-XYXDGOMRSA-N
• XLogP: 15.81
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.11
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153478282) is 2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(C([2H])(C)C)cc4-c4ccccc4)c3)c2)cc1.

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

The InChIKey is HFMUUPWITHCWSF-XYXDGOMRSA-N. The full InChI is InChI=1S/C58H53N3O/c1-36(2)43-25-26-54(51(32-43)42-17-12-9-13-18-42)61-55-20-14-19-49(56(55)60-58(61)52-34-45(37(3)4)33-50(38(5)6)57(52)62)47-29-46(40-15-10-8-11-16-40)30-48(31-47)53-35-44(27-28-59-53)41-23-21-39(7)22-24-41/h8-38,62H,1-7H3/i7D3,36D.

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

2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 812.11 g/mol, XLogP of 15.81, 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-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153478282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).