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

C54H45N3O — CID 153482381

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

2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153482381) has the molecular formula C54H45N3O and a molecular weight of 756.00 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153482381
• Molecular Formula: C54H45N3O
• Molecular Weight: 756.00 g/mol
• Exact Mass: 755.38
• IUPAC Name: 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C([2H])([2H])c1ccc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)c4)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C54H45N3O/c1-34(2)38-20-22-40(23-21-38)42-25-26-55-49(33-42)45-31-43(39-13-8-6-9-14-39)30-44(32-45)46-17-12-18-51-52(46)56-54(48-29-36(4)27-37(5)53(48)58)57(51)50-24-19-35(3)28-47(50)41-15-10-7-11-16-41/h6-34,58H,1-5H3/i3D3,34D
• InChIKey: ZORMHGSUOKSOEP-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-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153482381) is 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1ccc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)c4)cccc32)c(-c2ccccc2)c1.

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

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

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

2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(trideuteriomethyl)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-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153482381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).