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

C57H43N3O — CID 153481312

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

2,4-dimethyl-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153481312) has the molecular formula C57H43N3O and a molecular weight of 789.01 g/mol. Its IUPAC name is 2,4-dimethyl-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-dimethyl-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153481312
• Molecular Formula: C57H43N3O
• Molecular Weight: 789.01 g/mol
• Exact Mass: 788.36
• IUPAC Name: 2,4-dimethyl-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2ccccc2)cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)c4)cccc32)c1
• InChI: InChI=1S/C57H43N3O/c1-37-28-39(3)56(61)52(31-37)57-59-55-51(20-13-21-54(55)60(57)50-30-38(2)29-46(35-50)41-16-9-5-10-17-41)48-32-47(42-18-11-6-12-19-42)33-49(34-48)53-36-45(26-27-58-53)44-24-22-43(23-25-44)40-14-7-4-8-15-40/h4-36,61H,1-3H3/i2D3
• InChIKey: GZBNHBGQFRATIM-BMSJAHLVSA-N
• XLogP: 14.72
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.01
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,4-dimethyl-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153481312) is 2,4-dimethyl-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-dimethyl-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-c2ccccc2)cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)c4)cccc32)c1.

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

The InChIKey is GZBNHBGQFRATIM-BMSJAHLVSA-N. The full InChI is InChI=1S/C57H43N3O/c1-37-28-39(3)56(61)52(31-37)57-59-55-51(20-13-21-54(55)60(57)50-30-38(2)29-46(35-50)41-16-9-5-10-17-41)48-32-47(42-18-11-6-12-19-42)33-49(34-48)53-36-45(26-27-58-53)44-24-22-43(23-25-44)40-14-7-4-8-15-40/h4-36,61H,1-3H3/i2D3.

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

2,4-dimethyl-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 789.01 g/mol, XLogP of 14.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153481312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).