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

• ChemBase ID: 149654
• Molecular Formular: C33H57O6Tb
• Molecular Mass: 708.72742
• Monoisotopic Mass: 708.34086054
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Tb](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[Tb](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.Tb/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3
• InChIKey: JSAHJYGCYOFNGW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]terbio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one; (4E)-5-{[bis({[(3E)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl]oxy})terbio]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]terbio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one; (4E)-5-{[bis({[(3E)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl]oxy})terbio]oxy}-2,2,6,6-tetramethylhept-4-en-3-one
• Synonyms: Tb(TMHD)3; Terbium(III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate); Terbium(III)-DPM; Tb(TMHD3; Tris(2,2,6,6-tetramethyl-3,5-heptanedionato)terbium(III); 三(2,2,6,6-四甲基-3,5-庚二酮酸)铽(III); 三(2,2,6,6-四甲基-3,5-庚二酮)铽(III)

Database IDs

• CAS Number: 15492-51-0
• MDL Number: MFCD00064752
• PubChem SID: 162243817; 24867167
• PubChem CID: 71311421

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: 69.11638 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Granular; solid
• Melting Point: 155-156°C; 163-164 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: Tb(OCC(CH3)3CHCOC(CH3)3)3

DETAILS

Sigma Aldrich - 434051

Packaging
1 g in glass bottle