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76374-09-9 molecular structure
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λ2-iron(2+) ion 3-[(1R)-1-(dimethylamino)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide dichloropalladium

ChemBase ID: 139040
Molecular Formular: C26H28Cl2FeNPPd
Molecular Mass: 618.651981
Monoisotopic Mass: 616.97206539
SMILES and InChIs

SMILES:
C[C@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)N(C)C.C1=C[CH-]C=C1.Cl[Pd]Cl.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.CN([C@@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)C)C.Cl[Pd]Cl.[Fe+2]
InChI:
InChI=1S/C21H23NP.C5H5.2ClH.Fe.Pd/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;;;;/h4-17H,1-3H3;1-5H;2*1H;;/q2*-1;;;2*+2/p-2/t17-;;;;;/m1...../s1
InChIKey:
SNFHKSPIFLPWCV-BATJUKGTSA-L

Cite this record

CBID:139040 http://www.chembase.cn/molecule-139040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-[(1R)-1-(dimethylamino)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide dichloropalladium
IUPAC Traditional name
λ2-iron(2+) ion 3-[(1R)-1-(dimethylamino)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide palladium chloride
Synonyms
Dichloro[(R)-N,N-dimethyl-1-[(S)-2-(diphenylphosphino)ferrocenyl]ethylamine]palladium(II)
二氯[(R)-N,N-二甲基-1-[(S)-2-(二苯基膦)二茂铁基]乙胺]钯(II)
CAS Number
76374-09-9
MDL Number
MFCD02091686
PubChem SID
162233291
PubChem CID
71310206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
362611 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.880903  H Acceptors
H Donor LogD (pH = 5.5) 0.5569492 
LogD (pH = 7.4) 2.3215692  Log P 5.608 
Molar Refractivity 100.2414 cm3 Polarizability 39.624146 Å3
Polar Surface Area 3.24 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
23/24/25-36/37/38-40 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335-H351 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Activity
~0.5 mol dichloromethane/mol expand Show data source
Empirical Formula (Hill Notation)
C26H21Cl2FeNPPd expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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