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1252598-33-6 molecular structure
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λ2-iron(2+) ion (2Z)-but-2-en-1-yl(chloro)palladium 3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide pentaphenylcyclopenta-2,4-dien-1-ide

ChemBase ID: 295068
Molecular Formular: C52H54ClFePPd
Molecular Mass: 907.676921
Monoisotopic Mass: 906.20358954
SMILES and InChIs

SMILES:
c1(C2=C(C(=C(c3ccccc3)[C-]2c2ccccc2)c2ccccc2)c2ccccc2)ccccc1.C1=CC(=C[CH-]1)P(C(C)(C)C)C(C)(C)C.[Fe+2].C(/C=C\C)[Pd]Cl
Canonical SMILES:
c1ccc(cc1)[C-]1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.CC(P(C(C)(C)C)C1=C[CH-]C=C1)(C)C.C/C=C\C[Pd]Cl.[Fe+2]
InChI:
InChI=1S/C35H25.C13H22P.C4H7.ClH.Fe.Pd/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34(29-22-12-4-13-23-29)35(30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;1-3-4-2;;;/h1-25H;7-10H,1-6H3;3-4H,1H2,2H3;1H;;/q2*-1;;;+2;+1/p-1/b;;4-3-;;;
InChIKey:
WSGSNYFZXLFNPU-YJOMATGOSA-M

Cite this record

CBID:295068 http://www.chembase.cn/molecule-295068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion (2Z)-but-2-en-1-yl(chloro)palladium 3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide pentaphenylcyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion (2Z)-but-2-en-1-yl(chloro)palladium 3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide pentaphenylcyclopenta-2,4-dien-1-ide
Synonyms
PdCl(crotyl)QPhos
Chloro(crotyl)[1,2,3,4,5-pentaphenyl-1'-(di-tert-butylphosphino)ferrocene]palladium(II)
CAS Number
1252598-33-6
PubChem SID
180680599
PubChem CID
73994979

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73994979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.584609  H Acceptors
H Donor LogD (pH = 5.5) 8.983381 
LogD (pH = 7.4) 8.980594  Log P 10.4093 
Molar Refractivity 147.396 cm3 Polarizability 64.53731 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
Solid expand Show data source
TSCA Listed
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DETAILS

DETAILS

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