2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

C59H47N3O — CID 153478724

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

2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153478724) has the molecular formula C59H47N3O and a molecular weight of 817.06 g/mol. Its IUPAC name is 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153478724
• Molecular Formula: C59H47N3O
• Molecular Weight: 817.06 g/mol
• Exact Mass: 816.39
• IUPAC Name: 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2c(-c3ccccc3)cccc2C(C)(C)C)ccc1-n1c(-c2ccccc2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccc21
• InChI: InChI=1S/C59H47N3O/c1-39-34-44(56-48(42-22-12-7-13-23-42)25-16-27-51(56)59(2,3)4)30-31-53(39)62-54-28-17-26-49(57(54)61-58(62)50-24-14-15-29-55(50)63)46-35-45(41-20-10-6-11-21-41)36-47(37-46)52-38-43(32-33-60-52)40-18-8-5-9-19-40/h5-38,63H,1-4H3/i1D3
• InChIKey: IBWPGZUXIDSQLE-FIBGUPNXSA-N
• XLogP: 15.40
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.06
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 153478724) is 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-c2c(-c3ccccc3)cccc2C(C)(C)C)ccc1-n1c(-c2ccccc2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccc21.

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

The InChIKey is IBWPGZUXIDSQLE-FIBGUPNXSA-N. The full InChI is InChI=1S/C59H47N3O/c1-39-34-44(56-48(42-22-12-7-13-23-42)25-16-27-51(56)59(2,3)4)30-31-53(39)62-54-28-17-26-49(57(54)61-58(62)50-24-14-15-29-55(50)63)46-35-45(41-20-10-6-11-21-41)36-47(37-46)52-38-43(32-33-60-52)40-18-8-5-9-19-40/h5-38,63H,1-4H3/i1D3.

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

2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 817.06 g/mol, XLogP of 15.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153478724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).