2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol

C64H65N3O — CID 153477580

About 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol

2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (PubChem CID 153477580) has the molecular formula C64H65N3O and a molecular weight of 904.32 g/mol. Its IUPAC name is 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• PubChem CID: 153477580
• Molecular Formula: C64H65N3O
• Molecular Weight: 904.32 g/mol
• Exact Mass: 903.59
• IUPAC Name: 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• SMILES: [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C([2H])(C)C)cc(C([2H])(C)C)c3O)n4-c3cc(-c4ccccc4)c(C([2H])([2H])[2H])cc3-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C64H65N3O/c1-39(2)47-35-53(40(3)4)61(68)56(36-47)62-66-60-52(48-32-49(34-51(33-48)64(10,11)12)57-37-46(29-30-65-57)43-23-21-41(5)22-24-43)19-16-20-58(60)67(62)59-38-54(44-17-14-13-15-18-44)42(6)31-55(59)45-25-27-50(28-26-45)63(7,8)9/h13-40,68H,1-12H3/i5D3,6D3,21D,22D,23D,24D,39D,40D
• InChIKey: WPTIUPQIDXLZRE-GXUISKGCSA-N
• XLogP: 17.59
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.32
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (CID 153477580) is 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C([2H])(C)C)cc(C([2H])(C)C)c3O)n4-c3cc(-c4ccccc4)c(C([2H])([2H])[2H])cc3-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)c2)c1.

What is the InChIKey of 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol?

The InChIKey is WPTIUPQIDXLZRE-GXUISKGCSA-N. The full InChI is InChI=1S/C64H65N3O/c1-39(2)47-35-53(40(3)4)61(68)56(36-47)62-66-60-52(48-32-49(34-51(33-48)64(10,11)12)57-37-46(29-30-65-57)43-23-21-41(5)22-24-43)19-16-20-58(60)67(62)59-38-54(44-17-14-13-15-18-44)42(6)31-55(59)45-25-27-50(28-26-45)63(7,8)9/h13-40,68H,1-12H3/i5D3,6D3,21D,22D,23D,24D,39D,40D.

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

2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol has a molecular weight of 904.32 g/mol, XLogP of 17.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is sourced from PubChem (CID 153477580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).