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

C63H63N3O — CID 153482104

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

2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153482104) has the molecular formula C63H63N3O and a molecular weight of 881.24 g/mol. Its IUPAC name is 2-[1-[4-(3,5-ditert-butylphenyl)-2-(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-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153482104
• Molecular Formula: C63H63N3O
• Molecular Weight: 881.24 g/mol
• Exact Mass: 880.52
• IUPAC Name: 2-[1-[4-(3,5-ditert-butylphenyl)-2-(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(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1-n1c(-c2cc(C(C)C)cc(C(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccc21
• InChI: InChI=1S/C63H63N3O/c1-39(2)46-35-54(40(3)4)60(67)55(36-46)61-65-59-53(49-30-47(43-21-16-13-17-22-43)31-50(32-49)56-37-45(27-28-64-56)42-19-14-12-15-20-42)23-18-24-58(59)66(61)57-26-25-44(29-41(57)5)48-33-51(62(6,7)8)38-52(34-48)63(9,10)11/h12-40,67H,1-11H3/i5D3
• InChIKey: UWHRRHRYMYZYOV-VPYROQPTSA-N
• XLogP: 17.28
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.24
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3,5-ditert-butylphenyl)-2-(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-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153482104) is 2-[1-[4-(3,5-ditert-butylphenyl)-2-(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-(3,5-ditert-butylphenyl)-2-(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-(3,5-ditert-butylphenyl)-2-(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(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1-n1c(-c2cc(C(C)C)cc(C(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccc21.

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

The InChIKey is UWHRRHRYMYZYOV-VPYROQPTSA-N. The full InChI is InChI=1S/C63H63N3O/c1-39(2)46-35-54(40(3)4)60(67)55(36-46)61-65-59-53(49-30-47(43-21-16-13-17-22-43)31-50(32-49)56-37-45(27-28-64-56)42-19-14-12-15-20-42)23-18-24-58(59)66(61)57-26-25-44(29-41(57)5)48-33-51(62(6,7)8)38-52(34-48)63(9,10)11/h12-40,67H,1-11H3/i5D3.

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

2-[1-[4-(3,5-ditert-butylphenyl)-2-(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 881.24 g/mol, XLogP of 17.28, 10 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-ditert-butylphenyl)-2-(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 153482104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).