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

C58H61N3O — CID 171424939

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

2-[1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-3,5-dideuterio-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (PubChem CID 171424939) has the molecular formula C58H61N3O and a molecular weight of 841.30 g/mol. Its IUPAC name is 2-[1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-3,5-dideuterio-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-3,5-dideuterio-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
• PubChem CID: 171424939
• Molecular Formula: C58H61N3O
• Molecular Weight: 841.30 g/mol
• Exact Mass: 840.64
• IUPAC Name: 2-[1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-3,5-dideuterio-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2-n2c(-c3c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c3O)nc3c(-c4cccc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)c4)cccc32)c([2H])c1[2H]
• InChI: InChI=1S/C58H61N3O/c1-55(2,3)42-26-24-37(25-27-42)39-30-31-59-49(33-39)41-21-16-20-40(32-41)45-22-17-23-51-52(45)60-54(47-35-44(57(7,8)9)36-48(53(47)62)58(10,11)12)61(51)50-29-28-43(56(4,5)6)34-46(50)38-18-14-13-15-19-38/h13-36,62H,1-12H3/i7D3,8D3,9D3,10D3,11D3,12D3,13D,14D,15D,18D,19D,35D,36D
• InChIKey: DMDJZPXDGPAXRN-LQVXCHDSSA-N
• XLogP: 15.65
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.30
LogP ≤ 5	15.65
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-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-3,5-dideuterio-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?

The IUPAC name of 2-[1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-3,5-dideuterio-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (CID 171424939) is 2-[1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-3,5-dideuterio-4,6-bis[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-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-3,5-dideuterio-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?

The canonical SMILES for 2-[1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-3,5-dideuterio-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2-n2c(-c3c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c3O)nc3c(-c4cccc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)c4)cccc32)c([2H])c1[2H].

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

The InChIKey is DMDJZPXDGPAXRN-LQVXCHDSSA-N. The full InChI is InChI=1S/C58H61N3O/c1-55(2,3)42-26-24-37(25-27-42)39-30-31-59-49(33-39)41-21-16-20-40(32-41)45-22-17-23-51-52(45)60-54(47-35-44(57(7,8)9)36-48(53(47)62)58(10,11)12)61(51)50-29-28-43(56(4,5)6)34-46(50)38-18-14-13-15-19-38/h13-36,62H,1-12H3/i7D3,8D3,9D3,10D3,11D3,12D3,13D,14D,15D,18D,19D,35D,36D.

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

2-[1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-3,5-dideuterio-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol has a molecular weight of 841.30 g/mol, XLogP of 15.65, 6 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-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-3,5-dideuterio-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is sourced from PubChem (CID 171424939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).