2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C61H51N3O — CID 153478850

About 2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153478850) has the molecular formula C61H51N3O and a molecular weight of 858.20 g/mol. Its IUPAC name is 2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153478850
• Molecular Formula: C61H51N3O
• Molecular Weight: 858.20 g/mol
• Exact Mass: 857.50
• IUPAC Name: 2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3ccccc3)cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3O)n4-c3cc(-c4ccccc4)c(C([2H])([2H])[2H])cc3-c3ccccc3)c2)c1
• InChI: InChI=1S/C61H51N3O/c1-39-31-41(3)59(65)54(32-39)60-63-58-51(23-16-24-56(58)64(60)57-38-52(44-19-12-8-13-20-44)40(2)33-53(57)45-21-14-9-15-22-45)48-34-47(42-17-10-7-11-18-42)35-49(36-48)55-37-46(29-30-62-55)43-25-27-50(28-26-43)61(4,5)6/h7-38,65H,1-6H3/i2D3,4D3,5D3,6D3,25D,26D,27D,28D
• InChIKey: HQPKTBKKTPXKHR-SRDSGMDPSA-N
• XLogP: 16.02
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.20
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153478850) is 2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3ccccc3)cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3O)n4-c3cc(-c4ccccc4)c(C([2H])([2H])[2H])cc3-c3ccccc3)c2)c1.

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

The InChIKey is HQPKTBKKTPXKHR-SRDSGMDPSA-N. The full InChI is InChI=1S/C61H51N3O/c1-39-31-41(3)59(65)54(32-39)60-63-58-51(23-16-24-56(58)64(60)57-38-52(44-19-12-8-13-20-44)40(2)33-53(57)45-21-14-9-15-22-45)48-34-47(42-17-10-7-11-18-42)35-49(36-48)55-37-46(29-30-62-55)43-25-27-50(28-26-43)61(4,5)6/h7-38,65H,1-6H3/i2D3,4D3,5D3,6D3,25D,26D,27D,28D.

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

2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 858.20 g/mol, XLogP of 16.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153478850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).