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

C55H55N3O — CID 176593464

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

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (PubChem CID 176593464) has the molecular formula C55H55N3O and a molecular weight of 793.18 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
• PubChem CID: 176593464
• Molecular Formula: C55H55N3O
• Molecular Weight: 793.18 g/mol
• Exact Mass: 792.55
• IUPAC Name: 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c3O)n4-c3ccc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C55H55N3O/c1-35-22-24-36(25-23-35)38-28-29-56-47(33-38)40-30-39(31-42(32-40)54(5,6)7)43-18-15-21-49-50(43)57-52(44-19-14-20-46(51(44)59)55(8,9)10)58(49)48-27-26-41(53(2,3)4)34-45(48)37-16-12-11-13-17-37/h11-34,59H,1-10H3/i1D3,8D3,9D3,10D3,22D,23D,24D,25D,28D,29D,33D
• InChIKey: ZTNKPNVGRMJYDI-MLBFJAKPSA-N
• XLogP: 14.66
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.18
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (CID 176593464) is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

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

The canonical SMILES for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c3O)n4-c3ccc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[2H].

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

The InChIKey is ZTNKPNVGRMJYDI-MLBFJAKPSA-N. The full InChI is InChI=1S/C55H55N3O/c1-35-22-24-36(25-23-35)38-28-29-56-47(33-38)40-30-39(31-42(32-40)54(5,6)7)43-18-15-21-49-50(43)57-52(44-19-14-20-46(51(44)59)55(8,9)10)58(49)48-27-26-41(53(2,3)4)34-45(48)37-16-12-11-13-17-37/h11-34,59H,1-10H3/i1D3,8D3,9D3,10D3,22D,23D,24D,25D,28D,29D,33D.

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

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol has a molecular weight of 793.18 g/mol, XLogP of 14.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is sourced from PubChem (CID 176593464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).