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

C54H45N3O — CID 153481044

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

2-[1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153481044) has the molecular formula C54H45N3O and a molecular weight of 756.00 g/mol. Its IUPAC name is 2-[1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153481044
• Molecular Formula: C54H45N3O
• Molecular Weight: 756.00 g/mol
• Exact Mass: 755.38
• IUPAC Name: 2-[1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(-c5ccccc5)cc(C([2H])(C)C)c4)c3)c2)cc1
• InChI: InChI=1S/C54H45N3O/c1-34(2)42-27-44(39-15-10-7-11-16-39)32-47(31-42)57-51-18-12-17-48(52(51)56-54(57)49-26-36(4)25-37(5)53(49)58)45-28-43(38-13-8-6-9-14-38)29-46(30-45)50-33-41(23-24-55-50)40-21-19-35(3)20-22-40/h6-34,58H,1-5H3/i3D3,34D
• InChIKey: QGPANPLYTGJBJC-MKUQNNFUSA-N
• XLogP: 14.18
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.00
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153481044) is 2-[1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(-c5ccccc5)cc(C([2H])(C)C)c4)c3)c2)cc1.

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

The InChIKey is QGPANPLYTGJBJC-MKUQNNFUSA-N. The full InChI is InChI=1S/C54H45N3O/c1-34(2)42-27-44(39-15-10-7-11-16-39)32-47(31-42)57-51-18-12-17-48(52(51)56-54(57)49-26-36(4)25-37(5)53(49)58)45-28-43(38-13-8-6-9-14-38)29-46(30-45)50-33-41(23-24-55-50)40-21-19-35(3)20-22-40/h6-34,58H,1-5H3/i3D3,34D.

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

2-[1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 756.00 g/mol, XLogP of 14.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153481044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).