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

C65H59N3O — CID 153477285

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

2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153477285) has the molecular formula C65H59N3O and a molecular weight of 901.23 g/mol. Its IUPAC name is 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153477285
• Molecular Formula: C65H59N3O
• Molecular Weight: 901.23 g/mol
• Exact Mass: 900.48
• IUPAC Name: 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)c(-c2ccccc2)cc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C65H59N3O/c1-41(2)49-37-55(42(3)4)63(69)58(38-49)64-67-62-54(51-34-50(45-21-14-10-15-22-45)35-52(36-51)59-39-48(31-32-66-59)44-19-12-9-13-20-44)25-18-26-60(62)68(64)61-33-43(5)56(40-57(61)46-23-16-11-17-24-46)47-27-29-53(30-28-47)65(6,7)8/h9-42,69H,1-8H3/i5D3
• InChIKey: RVIPCWZJVXQFHH-VPYROQPTSA-N
• XLogP: 17.65
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.23
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153477285) is 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)c(-c2ccccc2)cc1-c1ccc(C(C)(C)C)cc1.

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

The InChIKey is RVIPCWZJVXQFHH-VPYROQPTSA-N. The full InChI is InChI=1S/C65H59N3O/c1-41(2)49-37-55(42(3)4)63(69)58(38-49)64-67-62-54(51-34-50(45-21-14-10-15-22-45)35-52(36-51)59-39-48(31-32-66-59)44-19-12-9-13-20-44)25-18-26-60(62)68(64)61-33-43(5)56(40-57(61)46-23-16-11-17-24-46)47-27-29-53(30-28-47)65(6,7)8/h9-42,69H,1-8H3/i5D3.

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

2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 901.23 g/mol, XLogP of 17.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153477285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).