1,10-phenanthroline; 3-({bis[(4-oxo-4-phenylbut-2-en-2-yl)oxy]europio}oxy)-1-phenylbut-2-en-1-one

• ChemBase ID: 148165
• Molecular Formular: C42H35EuN2O6
• Molecular Mass: 815.7011
• Monoisotopic Mass: 816.17074185
• SMILES: C/C(=C\C(=O)c1ccccc1)/O[Eu](O/C(=C\C(=O)c1ccccc1)/C)O/C(=C/C(=O)c1ccccc1)/C.c1cnc2c3ncccc3ccc2c1
• Canonical SMILES: c1ccc2c(n1)c1ncccc1cc2.C/C(=C/C(=O)c1ccccc1)/O[Eu](O/C(=C/C(=O)c1ccccc1)/C)O/C(=C/C(=O)c1ccccc1)/C
• InChI: InChI=1S/C12H8N2.3C10H10O2.Eu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h1-8H;3*2-7,11H,1H3;/q;;;;+3/p-3
• InChIKey: CYANOTPYWCTXGU-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-phenanthroline; 3-({bis[(4-oxo-4-phenylbut-2-en-2-yl)oxy]europio}oxy)-1-phenylbut-2-en-1-one
• IUPAC Traditional name: 3-({bis[(4-oxo-4-phenylbut-2-en-2-yl)oxy]europio}oxy)-1-phenylbut-2-en-1-one; phen
• Synonyms: Tris(benzoylacetonato) mono(phenanthroline)europium(III); 三(苯甲酰丙酮酸根)单(邻二氮杂菲)铕(III)

Database IDs

• CAS Number: 18130-95-5
• MDL Number: MFCD03093704
• PubChem SID: 24878370; 162242342
• PubChem CID: 71311332

CALCULATED PROPERTIES

• Acid pKa: 16.100132
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9843
• LogD (pH = 7.4): 3.9843
• Log P: 3.9843
• Molar Refractivity: 143.0727 cm^3
• Polarizability: 59.047382 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 179-186 °C(lit.)
• Absorption Wavelength: λmax 612 nm

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): C42H35EuN2O6

DETAILS

Sigma Aldrich - 538957

General description
Light emitting metal complex.
Packaging
100 mg in glass bottle