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

C63H63N3O — CID 153481915

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

2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol (PubChem CID 153481915) has the molecular formula C63H63N3O and a molecular weight of 884.25 g/mol. Its IUPAC name is 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol.

Molecular Properties

• Compound Name: 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol
• PubChem CID: 153481915
• Molecular Formula: C63H63N3O
• Molecular Weight: 884.25 g/mol
• Exact Mass: 883.53
• IUPAC Name: 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2cc(C([2H])(C)C)cc(C([2H])(C)C)c2)ccc1-n1c(-c2cc(C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)c3)cccc21
• InChI: InChI=1S/C63H63N3O/c1-38(2)43-20-22-45(23-21-43)47-26-27-64-57(37-47)53-35-50(44-16-13-12-14-17-44)34-52(36-53)54-18-15-19-59-60(54)65-62(55-28-41(7)29-56(61(55)67)63(9,10)11)66(59)58-25-24-46(30-42(58)8)51-32-48(39(3)4)31-49(33-51)40(5)6/h12-40,67H,1-11H3/i8D3,38D,39D,40D
• InChIKey: VSQQRHAYIIIGGQ-ACHBZFEYSA-N
• XLogP: 17.41
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.25
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol (CID 153481915) is 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol.

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

The canonical SMILES for 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol is [2H]C([2H])([2H])c1cc(-c2cc(C([2H])(C)C)cc(C([2H])(C)C)c2)ccc1-n1c(-c2cc(C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)c3)cccc21.

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

The InChIKey is VSQQRHAYIIIGGQ-ACHBZFEYSA-N. The full InChI is InChI=1S/C63H63N3O/c1-38(2)43-20-22-45(23-21-43)47-26-27-64-57(37-47)53-35-50(44-16-13-12-14-17-44)34-52(36-53)54-18-15-19-59-60(54)65-62(55-28-41(7)29-56(61(55)67)63(9,10)11)66(59)58-25-24-46(30-42(58)8)51-32-48(39(3)4)31-49(33-51)40(5)6/h12-40,67H,1-11H3/i8D3,38D,39D,40D.

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

2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol has a molecular weight of 884.25 g/mol, XLogP of 17.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 153481915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).