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38625-54-6 molecular structure
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ruthenium(3+) ion tris((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

ChemBase ID: 303747
Molecular Formular: C33H57O6Ru
Molecular Mass: 650.87208
Monoisotopic Mass: 651.31986354
SMILES and InChIs

SMILES:
CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Ru+3]
Canonical SMILES:
[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.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[Ru+3]
InChI:
InChI=1S/3C11H20O2.Ru/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3/b3*8-7-;
InChIKey:
FKJOFKNVRUZKNK-LWTKGLMZSA-K

Cite this record

CBID:303747 http://www.chembase.cn/molecule-303747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ruthenium(3+) ion tris((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
IUPAC Traditional name
ruthenium(3+) ion tris((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
Synonyms
Ruthenium(III)-DPM
Ru(TMHD)3
Tris(2,2,6,6-tetramethyl-3,5-heptanedionato)ruthenium(III)
三(2,2,6,6-四甲基-3,5-庚二酮)钌(III)
CAS Number
38625-54-6
MDL Number
MFCD00269841

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar 44006 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.938291  H Acceptors
H Donor LogD (pH = 5.5) 3.4095163 
LogD (pH = 7.4) 3.408277  Log P 3.4095323 
Molar Refractivity 66.2857 cm3 Polarizability 21.147709 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
200-203°C expand Show data source
Boiling Point
250°C dec. expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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