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

• ChemBase ID: 148444
• Molecular Formular: C57H41EuN2O6
• Molecular Mass: 1001.90924
• Monoisotopic Mass: 1002.21769204
• SMILES: c1ccc(cc1)/C(=C\C(=O)c1ccccc1)/O[Eu](O/C(=C/C(=O)c1ccccc1)/c1ccccc1)O/C(=C/C(=O)c1ccccc1)/c1ccccc1.c1cnc2c3ncccc3ccc2c1
• Canonical SMILES: c1ccc2c(n1)c1ncccc1cc2.O=C(c1ccccc1)/C=C(\c1ccccc1)/O[Eu](O/C(=C/C(=O)c1ccccc1)/c1ccccc1)O/C(=C/C(=O)c1ccccc1)/c1ccccc1
• InChI: InChI=1S/3C15H12O2.C12H8N2.Eu/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-11,16H;1-8H;/q;;;;+3/p-3
• InChIKey: VFVBZVBAWCSCIO-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-phenanthroline; 3-({bis[(3-oxo-1,3-diphenylprop-1-en-1-yl)oxy]europio}oxy)-1,3-diphenylprop-2-en-1-one
• IUPAC Traditional name: 3-({bis[(3-oxo-1,3-diphenylprop-1-en-1-yl)oxy]europio}oxy)-1,3-diphenylprop-2-en-1-one; phen
• Synonyms: Eu(dbm)3(phen); Europium(III) tris(1,3-diphenyl-1,3-propanedionato) mono(1,10-phenanthroline); Tris(dibenzoylmethane) mono(1,10-phenanthroline)europium(lll); 三(1,3-二苯基-1,3-丙二酮基)单(1,10-菲罗啉)铕(III); 三(二苯甲酰基甲烷)单(菲罗啉)铕(III)

Database IDs

• CAS Number: 17904-83-5
• MDL Number: MFCD01321202
• PubChem SID: 162242619; 24878371
• PubChem CID: 14205791

CALCULATED PROPERTIES

• 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
• Acid pKa: 16.054234

PROPERTIES

Physical Property

• Melting Point: 185-191 °C(lit.)
• Absorption Wavelength: λmax 228 nm
• Fluorescence: λex 355 nm; λem 615 nm in THF

Safety Information

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

Product Information

• Purity: 95%
• OLED Device Performance: ITO/PEDOT:PSS/PVK:Eu(dbm)3(Phen)/Ca:Al1• Color: red• Max. Luminance: 130 Cd/m2• Max. EQE: 0.03 %
• Empirical Formula (Hill Notation): C57H41EuN2O6

DETAILS

Sigma Aldrich - 538965

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