2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

C61H51N3O — CID 153478718

About 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 153478718) has the molecular formula C61H51N3O and a molecular weight of 846.12 g/mol. Its IUPAC name is 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153478718
• Molecular Formula: C61H51N3O
• Molecular Weight: 846.12 g/mol
• Exact Mass: 845.43
• IUPAC Name: 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2cc(C(C)C)cc(C([2H])(C)C)c2)ccc1-n1c(-c2ccccc2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)ccn4)c3)cccc21
• InChI: InChI=1S/C61H51N3O/c1-39(2)48-32-49(40(3)4)34-51(33-48)46-27-28-57(41(5)31-46)64-58-21-14-20-54(60(58)63-61(64)55-19-12-13-22-59(55)65)52-35-50(43-17-10-7-11-18-43)36-53(37-52)56-38-47(29-30-62-56)45-25-23-44(24-26-45)42-15-8-6-9-16-42/h6-40,65H,1-5H3/i5D3,39D
• InChIKey: BPHXKXXOBLGPLG-NOLSMPOSSA-N
• XLogP: 16.35
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.12
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (CID 153478718) is 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-c2cc(C(C)C)cc(C([2H])(C)C)c2)ccc1-n1c(-c2ccccc2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)ccn4)c3)cccc21.

What is the InChIKey of 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The InChIKey is BPHXKXXOBLGPLG-NOLSMPOSSA-N. The full InChI is InChI=1S/C61H51N3O/c1-39(2)48-32-49(40(3)4)34-51(33-48)46-27-28-57(41(5)31-46)64-58-21-14-20-54(60(58)63-61(64)55-19-12-13-22-59(55)65)52-35-50(43-17-10-7-11-18-43)36-53(37-52)56-38-47(29-30-62-56)45-25-23-44(24-26-45)42-15-8-6-9-16-42/h6-40,65H,1-5H3/i5D3,39D.

What are the key properties of 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 846.12 g/mol, XLogP of 16.35, 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-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153478718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).