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540475-45-4 molecular structure
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λ2-iron(2+) ion bis(3-[(2R,5R)-2,5-dimethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)

ChemBase ID: 301522
Molecular Formular: C22H32FeP2
Molecular Mass: 414.282002
Monoisotopic Mass: 414.13286178
SMILES and InChIs

SMILES:
C[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)C.C[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)C.[Fe+2]
Canonical SMILES:
C[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)C.C[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)C.[Fe+2]
InChI:
InChI=1S/2C11H16P.Fe/c2*1-9-7-8-10(2)12(9)11-5-3-4-6-11;/h2*3-6,9-10H,7-8H2,1-2H3;/q2*-1;+2/t2*9-,10-;/m11./s1
InChIKey:
QXXSYUGLJIMLFH-ZPUHPSAWSA-N

Cite this record

CBID:301522 http://www.chembase.cn/molecule-301522.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-dimethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)
IUPAC Traditional name
λ2-iron(2+) ion bis(3-[(2R,5R)-2,5-dimethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)
Synonyms
(R,R)-Methyl-Ferrocelane
1,1'-Bis[(2R,5R)-2,5-dimethyl-1-phospholanyl]ferrocene
CAS Number
540475-45-4
MDL Number
MFCD08705241

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.288996  H Acceptors
H Donor LogD (pH = 5.5) 1.4885601 
LogD (pH = 7.4) 1.6212895  Log P 3.3114 
Molar Refractivity 54.0049 cm3 Polarizability 21.772312 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
99-102°C 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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INTERNET

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