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1221746-31-1 molecular structure
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λ2-iron(2+) ion 3-(tert-butylphosphoroso)-4-[(1S)-1-(diphenylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 143634
Molecular Formular: C28H32FeOP2
Molecular Mass: 502.345602
Monoisotopic Mass: 502.1277764
SMILES and InChIs

SMILES:
C[C@H](P(c1ccccc1)c1ccccc1)C1=C[CH-]C=C1P(=O)C(C)(C)C.C1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.C[C@@H](C1=C[CH-]C=C1P(=O)C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2]
InChI:
InChI=1S/C23H27OP2.C5H5.Fe/c1-18(21-16-11-17-22(21)26(24)23(2,3)4)25(19-12-7-5-8-13-19)20-14-9-6-10-15-20;1-2-4-5-3-1;/h5-18,26H,1-4H3;1-5H;/q2*-1;+2/t18-;;/m0../s1
InChIKey:
MLCGNYUVANBKLT-NTEVMMBTSA-N

Cite this record

CBID:143634 http://www.chembase.cn/molecule-143634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-(tert-butylphosphoroso)-4-[(1S)-1-(diphenylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-(tert-butylphosphoroso)-4-[(1S)-1-(diphenylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
(1S)-1-[(S)-(1,1-Dimethylethyl)phosphinyl]-2-[(1S)-1-(diphenylphosphino)ethyl]ferrocene (acc to CAS)
JoSPOphos SL-J681-2
(RP)-1-[(S)-tert-Butylphosphinoyl]-2-[(S)-1-(diphenylphosphino)ethyl]ferrocene
CAS Number
1221746-31-1
PubChem SID
162237852
PubChem CID
71311013

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
778974 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311013 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.964786  H Acceptors
H Donor LogD (pH = 5.5) 4.0147 
LogD (pH = 7.4) 4.0147  Log P 5.856 
Molar Refractivity 112.846 cm3 Polarizability 44.93799 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)
C28H32FeOP2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 778974 external link
General description
sold in collaboration with Solvias AG

REFERENCES

REFERENCES

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PATENTS

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