2-[4-[3-tert-butyl-5-[3,5-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol

C67H71N3O — CID 171424971

About 2-[4-[3-tert-butyl-5-[3,5-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol

2-[4-[3-tert-butyl-5-[3,5-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (PubChem CID 171424971) has the molecular formula C67H71N3O and a molecular weight of 966.52 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[3,5-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[3,5-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
• PubChem CID: 171424971
• Molecular Formula: C67H71N3O
• Molecular Weight: 966.52 g/mol
• Exact Mass: 965.76
• IUPAC Name: 2-[4-[3-tert-butyl-5-[3,5-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
• SMILES: [2H]c1cnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c3O)n4-c3ccc(C(C)(C)C)cc3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(C(C)(C)C)c2)c([2H])c1-c1ccc(-c2ccccc2C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1
• InChI: InChI=1S/C67H71N3O/c1-42(2)52-23-18-19-24-53(52)45-29-27-43(28-30-45)46-33-34-68-58(38-46)48-35-47(36-50(37-48)65(6,7)8)54-25-20-26-60-61(54)69-63(56-40-51(66(9,10)11)41-57(62(56)71)67(12,13)14)70(60)59-32-31-49(64(3,4)5)39-55(59)44-21-16-15-17-22-44/h15-42,71H,1-14H3/i1D3,2D3,9D3,10D3,11D3,12D3,13D3,14D3,15D,16D,17D,21D,22D,33D,38D,42D
• InChIKey: HXQNJNXZZAVITO-WAUUNHAFSA-N
• XLogP: 18.44
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.52
LogP ≤ 5	18.44
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-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[3,5-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (CID 171424971) is 2-[4-[3-tert-butyl-5-[3,5-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[3,5-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is [2H]c1cnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c3O)n4-c3ccc(C(C)(C)C)cc3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(C(C)(C)C)c2)c([2H])c1-c1ccc(-c2ccccc2C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1.

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

The InChIKey is HXQNJNXZZAVITO-WAUUNHAFSA-N. The full InChI is InChI=1S/C67H71N3O/c1-42(2)52-23-18-19-24-53(52)45-29-27-43(28-30-45)46-33-34-68-58(38-46)48-35-47(36-50(37-48)65(6,7)8)54-25-20-26-60-61(54)69-63(56-40-51(66(9,10)11)41-57(62(56)71)67(12,13)14)70(60)59-32-31-49(64(3,4)5)39-55(59)44-21-16-15-17-22-44/h15-42,71H,1-14H3/i1D3,2D3,9D3,10D3,11D3,12D3,13D3,14D3,15D,16D,17D,21D,22D,33D,38D,42D.

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

2-[4-[3-tert-butyl-5-[3,5-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol has a molecular weight of 966.52 g/mol, XLogP of 18.44, 10 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-dideuterio-4-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]phenyl]-2-pyridinyl]phenyl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is sourced from PubChem (CID 171424971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).