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38053-99-5 molecular structure
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tris(2,2,2-trifluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}ethoxy)praseodymium

ChemBase ID: 104762
Molecular Formular: C36H42F9O6Pr
Molecular Mass: 882.6083588
Monoisotopic Mass: 882.19142004
SMILES and InChIs

SMILES:
CC1(C)C2CCC1(C)C(=O)/C/2=C(\O[Pr](O/C(=C/1\C2CCC(C)(C1=O)C2(C)C)/C(F)(F)F)O/C(=C/1\C2CCC(C)(C1=O)C2(C)C)/C(F)(F)F)/C(F)(F)F
Canonical SMILES:
O=C1/C(=C(\C(F)(F)F)/O[Pr](O/C(=C\2/C(=O)C3(C(C2CC3)(C)C)C)/C(F)(F)F)O/C(=C/2\C(=O)C3(C(C2CC3)(C)C)C)/C(F)(F)F)/C2C(C1(C)CC2)(C)C
InChI:
InChI=1S/3C12H15F3O2.Pr/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h3*6,17H,4-5H2,1-3H3;/q;;;+3/p-3
InChIKey:
FCCKUPHNOGBUBW-UHFFFAOYSA-K

Cite this record

CBID:104762 http://www.chembase.cn/molecule-104762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris(2,2,2-trifluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}ethoxy)praseodymium
IUPAC Traditional name
tris(2,2,2-trifluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}ethoxy)praseodymium
Synonyms
TRIS(3-(TRIFLUOROMETHYLHYDROXYMETHYLENE)-d-CAMPHORATO) PRASEODYMIUM(III)
CAS Number
38053-99-5
EC Number
253-762-3
PubChem SID
162091939
PubChem CID
71299708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02157139 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.6135  LogD (pH = 7.4) 9.6135 
Log P 9.6135  Molar Refractivity 168.4614 cm3
Polarizability 68.625465 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02157139 external link
Praseodymium(III) derivative
(Pr[tfc]3 )

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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