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

C48H41N3O — CID 153481042

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

2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153481042) has the molecular formula C48H41N3O and a molecular weight of 681.91 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153481042
• Molecular Formula: C48H41N3O
• Molecular Weight: 681.91 g/mol
• Exact Mass: 681.36
• IUPAC Name: 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1cc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc(-c2ccccc2)c1C([2H])([2H])[2H]
• InChI: InChI=1S/C48H41N3O/c1-31-25-39(30-42(32(31)2)34-17-10-7-11-18-34)51-44-21-14-20-40(46(44)50-47(51)41-19-12-13-22-45(41)52)36-26-37(28-38(27-36)48(3,4)5)43-29-35(23-24-49-43)33-15-8-6-9-16-33/h6-30,52H,1-5H3/i1D3,2D3
• InChIKey: LTBLYKSFXJTDGO-WFGJKAKNSA-N
• XLogP: 12.38
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.91
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153481042) is 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc(-c2ccccc2)c1C([2H])([2H])[2H].

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

The InChIKey is LTBLYKSFXJTDGO-WFGJKAKNSA-N. The full InChI is InChI=1S/C48H41N3O/c1-31-25-39(30-42(32(31)2)34-17-10-7-11-18-34)51-44-21-14-20-40(46(44)50-47(51)41-19-12-13-22-45(41)52)36-26-37(28-38(27-36)48(3,4)5)43-29-35(23-24-49-43)33-15-8-6-9-16-33/h6-30,52H,1-5H3/i1D3,2D3.

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

2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 681.91 g/mol, XLogP of 12.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153481042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).