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55700-44-2 molecular structure
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λ2-iron(2+) ion 2-[(1R)-1-(dimethylamino)ethyl]-3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 295025
Molecular Formular: C26H28FeNP
Molecular Mass: 441.325981
Monoisotopic Mass: 441.13087403
SMILES and InChIs

SMILES:
C[C@H](C1=C(C=C[CH-]1)P(c1ccccc1)c1ccccc1)N(C)C.[CH-]1C=CC=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.CN([C@@H](C1=C(C=C[CH-]1)P(c1ccccc1)c1ccccc1)C)C.[Fe+2]
InChI:
InChI=1S/C21H23NP.C5H5.Fe/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;/q2*-1;+2/t17-;;/m1../s1
InChIKey:
PAZHOQPRMVOBDD-ZEECNFPPSA-N

Cite this record

CBID:295025 http://www.chembase.cn/molecule-295025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 2-[(1R)-1-(dimethylamino)ethyl]-3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 2-[(1R)-1-(dimethylamino)ethyl]-3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
(R)-(-)-N,N-Dimethyl-1-[(S)-2-(diphenylphosphino)ferrocenyl]ethylamine
(R)-(-)-N,N-二甲基-1-(2-联苯膦基)二茂铁乙胺
CAS Number
55700-44-2
MDL Number
MFCD00075286
PubChem SID
180680556
PubChem CID
71311258

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
L19685 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.703973  H Acceptors
H Donor LogD (pH = 5.5) 0.42555645 
LogD (pH = 7.4) 2.1437838  Log P 5.608 
Molar Refractivity 100.2414 cm3 Polarizability 39.62414 Å3
Polar Surface Area 3.24 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141-143°C expand Show data source
Optical Rotation
-355 (c=0.6 in ethanol) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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