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1221746-66-2 molecular structure
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λ2-iron(2+) ion 3-[(1S)-1-(di-tert-butylphosphanyl)ethyl]-4-(phenylphosphoroso)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 143636
Molecular Formular: C26H36FeOP2
Molecular Mass: 482.355962
Monoisotopic Mass: 482.15907653
SMILES and InChIs

SMILES:
C[C@@H](C1=C[CH-]C=C1P(=O)c1ccccc1)P(C(C)(C)C)C(C)(C)C.C1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.C[C@H](P(C(C)(C)C)C(C)(C)C)C1=C[CH-]C=C1P(=O)c1ccccc1.[Fe+2]
InChI:
InChI=1S/C21H31OP2.C5H5.Fe/c1-16(24(20(2,3)4)21(5,6)7)18-14-11-15-19(18)23(22)17-12-9-8-10-13-17;1-2-4-5-3-1;/h8-16,23H,1-7H3;1-5H;/q2*-1;+2/t16-;;/m0../s1
InChIKey:
ZSEKHMILRWZXDF-SQKCAUCHSA-N

Cite this record

CBID:143636 http://www.chembase.cn/molecule-143636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-[(1S)-1-(di-tert-butylphosphanyl)ethyl]-4-(phenylphosphoroso)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-[(1S)-1-(di-tert-butylphosphanyl)ethyl]-4-(phenylphosphoroso)cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
(2S)-1-[(1S)-1-[Bis(1,1-dimethylethyl)phosphino]ethyl]-2-[(S)-phenylphosphinyl]ferrocene (acc to CAS)
JoSPOphos SL-J688-2
(RP)-1-[(S)-1-(Di-tert-butylphosphino)ethyl]-2-[(S)-phenylphosphinoyl]ferrocene
CAS Number
1221746-66-2
PubChem SID
162237854
PubChem CID
71311017

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
778648 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311017 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.6669445  H Acceptors
H Donor LogD (pH = 5.5) 2.8410203 
LogD (pH = 7.4) 2.8574572  Log P 5.0389 
Molar Refractivity 111.6841 cm3 Polarizability 42.87802 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥97% expand Show data source
Optical Purity
ee: ≥99% expand Show data source
Empirical Formula (Hill Notation)
C26H36FeOP2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 778648 external link
General description
sold in collaboration with Solvias AG

REFERENCES

REFERENCES

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PATENTS

PATENTS

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