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147762-89-8 molecular structure
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λ2-iron(2+) ion bis(3-[(2R,5R)-2,5-diethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)

ChemBase ID: 301384
Molecular Formular: C26H40FeP2
Molecular Mass: 470.388322
Monoisotopic Mass: 470.19546204
SMILES and InChIs

SMILES:
CC[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)CC.CC[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)CC.[Fe+2]
Canonical SMILES:
CC[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)CC.CC[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)CC.[Fe+2]
InChI:
InChI=1S/2C13H20P.Fe/c2*1-3-11-9-10-12(4-2)14(11)13-7-5-6-8-13;/h2*5-8,11-12H,3-4,9-10H2,1-2H3;/q2*-1;+2/t2*11-,12-;/m11./s1
InChIKey:
HFHFWISYOSHESF-FGGAMIHJSA-N

Cite this record

CBID:301384 http://www.chembase.cn/molecule-301384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion bis(3-[(2R,5R)-2,5-diethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)
IUPAC Traditional name
λ2-iron(2+) ion bis(3-[(2R,5R)-2,5-diethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)
Synonyms
(R,R)-Ethyl-Ferrocelane
(+)-1,1'-Bis[(2R,5R)-2,5-diethyl-1-phospholanyl]ferrocene
CAS Number
147762-89-8
MDL Number
MFCD09265149

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.289644  H Acceptors
H Donor LogD (pH = 5.5) 2.5312462 
LogD (pH = 7.4) 2.5688484  Log P 4.2486 
Molar Refractivity 63.0529 cm3 Polarizability 25.46575 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-91°C expand Show data source
Optical Rotation
+380 (c=1 in chloroform) expand Show data source
Storage Warning
Air Sensitive expand Show data source
TSCA Listed
expand Show data source
Purity
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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