1,10-phenanthrolin-5-amine; 3-({bis[(3-oxo-1,3-diphenylprop-1-en-1-yl)oxy]europio}oxy)-1,3-diphenylprop-2-en-1-one

• ChemBase ID: 148146
• Molecular Formular: C57H42EuN3O6
• Molecular Mass: 1016.92388
• Monoisotopic Mass: 1017.22859108
• SMILES: c1ccc(cc1)/C(=C\C(=O)c1ccccc1)/O[Eu](O/C(=C/C(=O)c1ccccc1)/c1ccccc1)O/C(=C/C(=O)c1ccccc1)/c1ccccc1.c1cnc2c3ncccc3c(cc2c1)N
• Canonical SMILES: O=C(c1ccccc1)/C=C(\c1ccccc1)/O[Eu](O/C(=C/C(=O)c1ccccc1)/c1ccccc1)O/C(=C/C(=O)c1ccccc1)/c1ccccc1.Nc1cc2cccnc2c2c1cccn2
• InChI: InChI=1S/3C15H12O2.C12H9N3.Eu/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;/h3*1-11,16H;1-7H,13H2;/q;;;;+3/p-3
• InChIKey: AKNYTGVINNNCMK-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-phenanthrolin-5-amine; 3-({bis[(3-oxo-1,3-diphenylprop-1-en-1-yl)oxy]europio}oxy)-1,3-diphenylprop-2-en-1-one
• IUPAC Traditional name: 1,10-phenanthrolin-5-amine; 3-({bis[(3-oxo-1,3-diphenylprop-1-en-1-yl)oxy]europio}oxy)-1,3-diphenylprop-2-en-1-one
• Synonyms: Europium(III) tris(1,3-diphenyl-1,3-propanedionato) mono(5-amino-1,10-phenanthroline); Tris(dibenzoylmethane) mono(5-amino-1,10-phenanthroline)europium (lll); 四(二苯甲酰甲烷)单(5-氨基-1,10-菲罗啉)铕(III); 三(二苯甲酰甲烷)单(5-氨基-1,10-菲罗啉)铕(III)

Database IDs

• CAS Number: 352546-68-0
• MDL Number: MFCD03093711
• PubChem SID: 162242323; 24878373
• PubChem CID: 71311330

CALCULATED PROPERTIES

• Acid pKa: 16.054234
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 8.2866
• LogD (pH = 7.4): 8.2866
• Log P: 8.2866
• Molar Refractivity: 202.6647 cm^3
• Polarizability: 82.35406 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 163-168 °C(lit.)
• Absorption Wavelength: λmax 244 nm in H2O

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): C57H45EuN3O6

DETAILS

Sigma Aldrich - 538973

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