2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C58H53N3O — CID 153479459

About 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol

2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153479459) has the molecular formula C58H53N3O and a molecular weight of 809.09 g/mol. Its IUPAC name is 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153479459
• Molecular Formula: C58H53N3O
• Molecular Weight: 809.09 g/mol
• Exact Mass: 808.43
• IUPAC Name: 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C(C)(C)c1ccc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C)cc6)ccn5)c4)cccc32)c(-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C58H53N3O/c1-36(2)43-23-26-53(50(34-43)42-21-24-48(25-22-42)58(6,7)8)61-54-16-12-15-49(55(54)60-57(61)51-30-38(4)29-39(5)56(51)62)46-31-45(40-13-10-9-11-14-40)32-47(33-46)52-35-44(27-28-59-52)41-19-17-37(3)18-20-41/h9-36,62H,1-8H3/i36D
• InChIKey: YTOPSLIWLOJRAU-MHOHFUQZSA-N
• XLogP: 15.47
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.09
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153479459) is 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

What is the SMILES notation for 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The canonical SMILES for 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C(C)(C)c1ccc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C)cc6)ccn5)c4)cccc32)c(-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The InChIKey is YTOPSLIWLOJRAU-MHOHFUQZSA-N. The full InChI is InChI=1S/C58H53N3O/c1-36(2)43-23-26-53(50(34-43)42-21-24-48(25-22-42)58(6,7)8)61-54-16-12-15-49(55(54)60-57(61)51-30-38(4)29-39(5)56(51)62)46-31-45(40-13-10-9-11-14-40)32-47(33-46)52-35-44(27-28-59-52)41-19-17-37(3)18-20-41/h9-36,62H,1-8H3/i36D.

What are the key properties of 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 809.09 g/mol, XLogP of 15.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153479459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).