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95464-05-4 molecular structure
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bis[3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-yl]iron; dichloromethane; dichloropalladium

ChemBase ID: 88376
Molecular Formular: C35H30Cl4FeP2Pd
Molecular Mass: 816.637222
Monoisotopic Mass: 813.89610844
SMILES and InChIs

SMILES:
[Fe](C1C=CC(=C1)P(c1ccccc1)c1ccccc1)C1C=CC(=C1)P(c1ccccc1)c1ccccc1.[Pd](Cl)Cl.ClCCl
Canonical SMILES:
c1ccc(cc1)P(c1ccccc1)C1=CC(C=C1)[Fe]C1C=CC(=C1)P(c1ccccc1)c1ccccc1.ClCCl.Cl[Pd]Cl
InChI:
InChI=1S/2C17H14P.CH2Cl2.2ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;2-1-3;;;;/h2*1-14H;1H2;2*1H;;/q;;;;;;+2/p-2
InChIKey:
CWHRHCATIKFSND-UHFFFAOYSA-L

Cite this record

CBID:88376 http://www.chembase.cn/molecule-88376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis[3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-yl]iron; dichloromethane; dichloropalladium
IUPAC Traditional name
bis[3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-yl]iron; methylene chloride; palladium chloride
Synonyms
[1,1'-Bis(diphenylphosphino)ferrocene]dichloropalladium(II) dichloromethane complex
[1,1'-Bis(diphenylphosphino)ferrocene]palladium(II) chloride dichloromethane complex
CAS Number
95464-05-4
MDL Number
MFCD00792899
PubChem SID
162075336
PubChem CID
51341998

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR40417 external link Add to cart Please log in.
Data Source Data ID
PubChem 51341998 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.202982  H Acceptors
H Donor LogD (pH = 5.5) 7.0099998 
LogD (pH = 7.4) 7.009991  Log P 7.01 
Molar Refractivity 158.9244 cm3 Polarizability 63.58004 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
275-280°C expand Show data source
Storage Warning
Harmful/Irritant/Carcinogenic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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