2,4-dimethyl-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

C51H39N3O — CID 153476445

About 2,4-dimethyl-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

2,4-dimethyl-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153476445) has the molecular formula C51H39N3O and a molecular weight of 712.91 g/mol. Its IUPAC name is 2,4-dimethyl-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-dimethyl-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153476445
• Molecular Formula: C51H39N3O
• Molecular Weight: 712.91 g/mol
• Exact Mass: 712.33
• IUPAC Name: 2,4-dimethyl-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)ccc1-c1ccccc1
• InChI: InChI=1S/C51H39N3O/c1-33-26-35(3)50(55)46(27-33)51-53-49-45(20-13-21-48(49)54(51)43-22-23-44(34(2)28-43)38-18-11-6-12-19-38)41-29-40(37-16-9-5-10-17-37)30-42(31-41)47-32-39(24-25-52-47)36-14-7-4-8-15-36/h4-32,55H,1-3H3/i2D3
• InChIKey: PYTOVYDMWFOALP-BMSJAHLVSA-N
• XLogP: 13.05
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.91
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,4-dimethyl-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153476445) is 2,4-dimethyl-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-dimethyl-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)ccc1-c1ccccc1.

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

The InChIKey is PYTOVYDMWFOALP-BMSJAHLVSA-N. The full InChI is InChI=1S/C51H39N3O/c1-33-26-35(3)50(55)46(27-33)51-53-49-45(20-13-21-48(49)54(51)43-22-23-44(34(2)28-43)38-18-11-6-12-19-38)41-29-40(37-16-9-5-10-17-37)30-42(31-41)47-32-39(24-25-52-47)36-14-7-4-8-15-36/h4-32,55H,1-3H3/i2D3.

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

2,4-dimethyl-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 712.91 g/mol, XLogP of 13.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-6-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153476445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).