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

C52H39N3O — CID 162783271

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

2-[4-[9,9-dimethyl-1-(4-phenyl-2-pyridinyl)fluoren-3-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 162783271) 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-phenyl-2-pyridinyl)fluoren-3-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[9,9-dimethyl-1-(4-phenyl-2-pyridinyl)fluoren-3-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 162783271
• Molecular Formula: C52H39N3O
• Molecular Weight: 724.92 g/mol
• Exact Mass: 724.33
• IUPAC Name: 2-[4-[9,9-dimethyl-1-(4-phenyl-2-pyridinyl)fluoren-3-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)c5c(c4)-c4ccccc4C5(C)C)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C52H39N3O/c1-33-25-26-46(41(29-33)35-17-8-5-9-18-35)55-47-23-14-21-38(50(47)54-51(55)40-20-11-13-24-48(40)56)37-30-42-39-19-10-12-22-44(39)52(2,3)49(42)43(31-37)45-32-36(27-28-53-45)34-15-6-4-7-16-34/h4-32,56H,1-3H3/i1D3
• InChIKey: BFYMBNMMIRMOCY-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-phenyl-2-pyridinyl)fluoren-3-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[9,9-dimethyl-1-(4-phenyl-2-pyridinyl)fluoren-3-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 162783271) is 2-[4-[9,9-dimethyl-1-(4-phenyl-2-pyridinyl)fluoren-3-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[9,9-dimethyl-1-(4-phenyl-2-pyridinyl)fluoren-3-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)c5c(c4)-c4ccccc4C5(C)C)cccc32)c(-c2ccccc2)c1.

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

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

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

2-[4-[9,9-dimethyl-1-(4-phenyl-2-pyridinyl)fluoren-3-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]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-phenyl-2-pyridinyl)fluoren-3-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 162783271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).