3-({bis[(3-oxo-1,3-diphenylprop-1-en-1-yl)oxy]ferrio}oxy)-1,3-diphenylprop-2-en-1-one

• ChemBase ID: 138804
• Molecular Formular: C45H33FeO6
• Molecular Mass: 725.58492
• Monoisotopic Mass: 725.16265128
• SMILES: c1ccc(cc1)/C(=C\C(=O)c1ccccc1)/O[Fe](O/C(=C/C(=O)c1ccccc1)/c1ccccc1)O/C(=C/C(=O)c1ccccc1)/c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C(\c1ccccc1)/O[Fe](O/C(=C/C(=O)c1ccccc1)/c1ccccc1)O/C(=C/C(=O)c1ccccc1)/c1ccccc1
• InChI: InChI=1S/3C15H12O2.Fe/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h3*1-11,16H;/q;;;+3/p-3
• InChIKey: JWPHPBLJVLHKOZ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({bis[(3-oxo-1,3-diphenylprop-1-en-1-yl)oxy]ferrio}oxy)-1,3-diphenylprop-2-en-1-one
• IUPAC Traditional name: 3-({bis[(3-oxo-1,3-diphenylprop-1-en-1-yl)oxy]ferrio}oxy)-1,3-diphenylprop-2-en-1-one
• Synonyms: Tris(dibenzoylmethanato)iron; 三(二苯甲酰甲基)铁

Database IDs

• CAS Number: 14405-49-3
• MDL Number: MFCD00192557
• PubChem SID: 162233055
• PubChem CID: 12758816

CALCULATED PROPERTIES

• Acid pKa: 16.054234
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 8.6866
• LogD (pH = 7.4): 8.6866
• Log P: 8.6866
• Molar Refractivity: 202.6647 cm^3
• Polarizability: 79.93794 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C45H36FeO6

DETAILS

Sigma Aldrich - 391123

Application
Air-stable, non-hygroscopic, THF-soluble catalyst for the coupling of alkenyl halides with Grignard reagents,1 and for the samarium(II) iodide promoted intramolecular Barbier-type reaction for the synthesis of bicyclo[m.n.l]alkan-1-ols.2