2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C52H49N3O — CID 153478008

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

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153478008) has the molecular formula C52H49N3O and a molecular weight of 736.01 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153478008
• Molecular Formula: C52H49N3O
• Molecular Weight: 736.01 g/mol
• Exact Mass: 735.41
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2ccccc2)ccc1-n1c(-c2cc(C)cc(C)c2O)nc2c(-c3cc(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21
• InChI: InChI=1S/C52H49N3O/c1-32(2)36-17-19-38(20-18-36)40-23-24-53-46(31-40)42-28-41(29-43(30-42)52(6,7)8)44-15-12-16-48-49(44)54-51(45-26-33(3)25-35(5)50(45)56)55(48)47-22-21-39(27-34(47)4)37-13-10-9-11-14-37/h9-32,56H,1-8H3/i4D3,32D
• InChIKey: UPKBXRQZTNVQBL-WRCISJLESA-N
• XLogP: 13.81
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.01
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153478008) is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1cc(-c2ccccc2)ccc1-n1c(-c2cc(C)cc(C)c2O)nc2c(-c3cc(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21.

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

The InChIKey is UPKBXRQZTNVQBL-WRCISJLESA-N. The full InChI is InChI=1S/C52H49N3O/c1-32(2)36-17-19-38(20-18-36)40-23-24-53-46(31-40)42-28-41(29-43(30-42)52(6,7)8)44-15-12-16-48-49(44)54-51(45-26-33(3)25-35(5)50(45)56)55(48)47-22-21-39(27-34(47)4)37-13-10-9-11-14-37/h9-32,56H,1-8H3/i4D3,32D.

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

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 736.01 g/mol, XLogP of 13.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153478008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).