2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C52H49N3O — CID 153480194

About 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol

2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153480194) has the molecular formula C52H49N3O and a molecular weight of 749.09 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153480194
• Molecular Formula: C52H49N3O
• Molecular Weight: 749.09 g/mol
• Exact Mass: 748.49
• IUPAC Name: 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3O)n4-c3ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C52H49N3O/c1-33-26-34(2)49(56)44(27-33)50-54-48-42(20-15-21-47(48)55(50)46-23-22-40(51(3,4)5)32-43(46)36-18-13-10-14-19-36)38-28-39(30-41(29-38)52(6,7)8)45-31-37(24-25-53-45)35-16-11-9-12-17-35/h9-32,56H,1-8H3/i3D3,4D3,5D3,9D,11D,12D,16D,17D,24D,25D,31D
• InChIKey: CACYRFZPMOTHIJ-OFUOTWQUSA-N
• XLogP: 13.67
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.09
LogP ≤ 5	13.67
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-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153480194) is 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3O)n4-c3ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H].

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

The InChIKey is CACYRFZPMOTHIJ-OFUOTWQUSA-N. The full InChI is InChI=1S/C52H49N3O/c1-33-26-34(2)49(56)44(27-33)50-54-48-42(20-15-21-47(48)55(50)46-23-22-40(51(3,4)5)32-43(46)36-18-13-10-14-19-36)38-28-39(30-41(29-38)52(6,7)8)45-31-37(24-25-53-45)35-16-11-9-12-17-35/h9-32,56H,1-8H3/i3D3,4D3,5D3,9D,11D,12D,16D,17D,24D,25D,31D.

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

2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 749.09 g/mol, XLogP of 13.67, 6 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-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153480194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).