5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]samario}oxy)-2,2,6,6-tetramethylhept-4-en-3-one

• ChemBase ID: 138732
• Molecular Formular: C33H57O6Sm
• Molecular Mass: 700.16208
• Monoisotopic Mass: 701.33524654
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Sm](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Sm](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C
• InChI: InChI=1S/3C11H20O2.Sm/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3
• InChIKey: BLNADEWXAVQVRJ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]samario}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• IUPAC Traditional name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]samario}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• Synonyms: Samarium(III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate); 三(2,2,6,6-四甲基-3,5-庚二酮酸)钐(III)

Database IDs

• CAS Number: 15492-50-9
• MDL Number: MFCD00015711
• PubChem SID: 162232983
• PubChem CID: 71310174

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.7547
• LogD (pH = 7.4): 10.7547
• Log P: 10.7547
• Molar Refractivity: 163.563 cm^3
• Polarizability: 68.90384 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

• Purity: 98%
• Linear Formula: Sm(OCC(CH3)3CHCOC(CH3)3)3