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

C61H67N3O — CID 153482665

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

2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol (PubChem CID 153482665) has the molecular formula C61H67N3O and a molecular weight of 864.26 g/mol. Its IUPAC name is 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]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-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol
• PubChem CID: 153482665
• Molecular Formula: C61H67N3O
• Molecular Weight: 864.26 g/mol
• Exact Mass: 863.57
• IUPAC Name: 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]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(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21
• InChI: InChI=1S/C61H67N3O/c1-36(2)41-18-20-42(21-19-41)44-24-25-62-54(35-44)49-32-48(33-50(34-49)60(9,10)11)51-16-15-17-56-57(51)63-59(52-26-39(7)27-53(58(52)65)61(12,13)14)64(56)55-23-22-43(28-40(55)8)47-30-45(37(3)4)29-46(31-47)38(5)6/h15-38,65H,1-14H3/i8D3,36D,37D,38D
• InChIKey: IEHXPDCSBWOJJQ-BKAOPXSHSA-N
• XLogP: 17.04
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.26
LogP ≤ 5	17.04
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-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]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-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol (CID 153482665) is 2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]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-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]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-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]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(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21.

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

The InChIKey is IEHXPDCSBWOJJQ-BKAOPXSHSA-N. The full InChI is InChI=1S/C61H67N3O/c1-36(2)41-18-20-42(21-19-41)44-24-25-62-54(35-44)49-32-48(33-50(34-49)60(9,10)11)51-16-15-17-56-57(51)63-59(52-26-39(7)27-53(58(52)65)61(12,13)14)64(56)55-23-22-43(28-40(55)8)47-30-45(37(3)4)29-46(31-47)38(5)6/h15-38,65H,1-14H3/i8D3,36D,37D,38D.

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

2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol has a molecular weight of 864.26 g/mol, XLogP of 17.04, 10 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-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 153482665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).