2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol

C52H39N3O — CID 162784159

About 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol

2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 162784159) has the molecular formula C52H39N3O and a molecular weight of 724.92 g/mol. Its IUPAC name is 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 162784159
• Molecular Formula: C52H39N3O
• Molecular Weight: 724.92 g/mol
• Exact Mass: 724.33
• IUPAC Name: 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccccc4-c4ccccc4)cc4c3C(C)(C)c3ccccc3-4)c2)cc1
• InChI: InChI=1S/C52H39N3O/c1-33-24-26-34(27-25-33)36-28-29-53-45(32-36)43-31-37(30-42-40-17-7-10-20-44(40)52(2,3)49(42)43)39-19-13-22-47-50(39)54-51(41-18-9-12-23-48(41)56)55(47)46-21-11-8-16-38(46)35-14-5-4-6-15-35/h4-32,56H,1-3H3/i1D3
• InChIKey: ZDCRFMBKLOHZMO-FIBGUPNXSA-N
• XLogP: 13.08
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.92
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol (CID 162784159) is 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccccc4-c4ccccc4)cc4c3C(C)(C)c3ccccc3-4)c2)cc1.

What is the InChIKey of 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

The InChIKey is ZDCRFMBKLOHZMO-FIBGUPNXSA-N. The full InChI is InChI=1S/C52H39N3O/c1-33-24-26-34(27-25-33)36-28-29-53-45(32-36)43-31-37(30-42-40-17-7-10-20-44(40)52(2,3)49(42)43)39-19-13-22-47-50(39)54-51(41-18-9-12-23-48(41)56)55(47)46-21-11-8-16-38(46)35-14-5-4-6-15-35/h4-32,56H,1-3H3/i1D3.

What are the key properties of 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 724.92 g/mol, XLogP of 13.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9,9-dimethyl-1-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-3-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 162784159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).