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52552-56-4 molecular structure
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tris(1,5-bis(4-methoxyphenyl)penta-1,3-dien-3-ol) dipalladium

ChemBase ID: 143521
Molecular Formular: C57H60O9Pd2
Molecular Mass: 1101.9209
Monoisotopic Mass: 1100.2307055
SMILES and InChIs

SMILES:
COc1ccc(cc1)C/C=C(\O)/C=C/c1ccc(cc1)OC.COc1ccc(cc1)C/C=C(\O)/C=C/c1ccc(cc1)OC.COc1ccc(cc1)C/C=C(\O)/C=C/c1ccc(cc1)OC.[Pd].[Pd]
Canonical SMILES:
COc1ccc(cc1)C/C=C(/C=C/c1ccc(cc1)OC)\O.COc1ccc(cc1)C/C=C(/C=C/c1ccc(cc1)OC)\O.COc1ccc(cc1)C/C=C(/C=C/c1ccc(cc1)OC)\O.[Pd].[Pd]
InChI:
InChI=1S/3C19H20O3.2Pd/c3*1-21-18-11-5-15(6-12-18)3-9-17(20)10-4-16-7-13-19(22-2)14-8-16;;/h3*3,5-14,20H,4H2,1-2H3;;
InChIKey:
PJXCZUPYHVVMKT-UHFFFAOYSA-N

Cite this record

CBID:143521 http://www.chembase.cn/molecule-143521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris(1,5-bis(4-methoxyphenyl)penta-1,3-dien-3-ol) dipalladium
IUPAC Traditional name
tris(1,5-bis(4-methoxyphenyl)penta-1,3-dien-3-ol) dipalladium
Synonyms
1,5-Bis(4-methoxyphenyl)-1,4-pentadien-3-one palladium complex
Tris[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-bis(4-methoxyphenyl)-1,4-pentadien-3-one]]di-palladium
1,5-双(4-甲氧基苯基)-1,4-戊二烯-3-酮钯络合物
三[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-双(4-甲氧基苯基)-1,4-戊二烯-3-酮]]二钯
CAS Number
52552-56-4
PubChem SID
162237740
PubChem CID
71310971

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
718254 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310971 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.257254  H Acceptors
H Donor LogD (pH = 5.5) 4.2159743 
LogD (pH = 7.4) 4.215379  Log P 4.215982 
Molar Refractivity 91.2511 cm3 Polarizability 34.392475 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-145 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38-52 expand Show data source
Safety Statements
26-36/37-61 expand Show data source
Empirical Formula (Hill Notation)
C57H54O9Pd2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 718254 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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