2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol

C69H67N3O — CID 163844606

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

2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (PubChem CID 163844606) has the molecular formula C69H67N3O and a molecular weight of 965.38 g/mol. Its IUPAC name is 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• PubChem CID: 163844606
• Molecular Formula: C69H67N3O
• Molecular Weight: 965.38 g/mol
• Exact Mass: 964.60
• IUPAC Name: 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• SMILES: [2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc6)ccn5)c4)cccc3n2-c2cc(C)c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccccc2)c(O)c(C([2H])(C)C)c1
• InChI: InChI=1S/C69H67N3O/c1-43(2)51-39-58(44(3)4)66(73)61(40-51)67-71-65-57(53-36-52(46-19-14-12-15-20-46)37-54(38-53)62-41-50(33-34-70-62)47-25-29-55(30-26-47)68(6,7)8)23-18-24-63(65)72(67)64-35-45(5)59(42-60(64)48-21-16-13-17-22-48)49-27-31-56(32-28-49)69(9,10)11/h12-44,73H,1-11H3/i6D3,7D3,8D3,43D,44D
• InChIKey: HSZYBEHBMSFCNU-LUZVHLHTSA-N
• XLogP: 18.95
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.38
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (CID 163844606) is 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is [2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc6)ccn5)c4)cccc3n2-c2cc(C)c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccccc2)c(O)c(C([2H])(C)C)c1.

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

The InChIKey is HSZYBEHBMSFCNU-LUZVHLHTSA-N. The full InChI is InChI=1S/C69H67N3O/c1-43(2)51-39-58(44(3)4)66(73)61(40-51)67-71-65-57(53-36-52(46-19-14-12-15-20-46)37-54(38-53)62-41-50(33-34-70-62)47-25-29-55(30-26-47)68(6,7)8)23-18-24-63(65)72(67)64-35-45(5)59(42-60(64)48-21-16-13-17-22-48)49-27-31-56(32-28-49)69(9,10)11/h12-44,73H,1-11H3/i6D3,7D3,8D3,43D,44D.

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

2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol has a molecular weight of 965.38 g/mol, XLogP of 18.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is sourced from PubChem (CID 163844606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).