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849924-74-9 molecular structure
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λ2-iron(2+) ion 3-[(1S)-1-[bis(2-methylphenyl)phosphanyl]ethyl]-4-[bis(furan-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 140098
Molecular Formular: C34H32FeO2P2
Molecular Mass: 590.409202
Monoisotopic Mass: 590.12269102
SMILES and InChIs

SMILES:
Cc1ccccc1P(c1ccccc1C)[C@@H](C)C1=C[CH-]C=C1P(c1ccco1)c1ccco1.C1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
C1=CC=C[CH-]1.C[C@@H](C1=C[CH-]C=C1P(c1ccco1)c1ccco1)P(c1ccccc1C)c1ccccc1C.[Fe+2]
InChI:
InChI=1S/C29H27O2P2.C5H5.Fe/c1-21-11-4-6-14-25(21)32(26-15-7-5-12-22(26)2)23(3)24-13-8-16-27(24)33(28-17-9-19-30-28)29-18-10-20-31-29;1-2-4-5-3-1;/h4-20,23H,1-3H3;1-5H;/q2*-1;+2/t23-;;/m0../s1
InChIKey:
XEKNXASFPYDQNX-IFUPQEAVSA-N

Cite this record

CBID:140098 http://www.chembase.cn/molecule-140098.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-[bis(2-methylphenyl)phosphanyl]ethyl]-4-[bis(furan-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-[(1S)-1-[bis(2-methylphenyl)phosphanyl]ethyl]-4-[bis(furan-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
Josiphos SL-J452-2
(2S)-1-[(1S)-1-[Bis(2-methylphenyl)phosphino]ethyl]-2-(di-2-furanylphosphino)ferrocene (acc to CAS)
(S)-1-{(RP)-2-[Di(2-furyl)phosphino]ferrocenyl}ethylbis(2-methylphenyl)phosphine
(2S)-1-[(1S)-1-[双(2-甲苯基)膦基]乙基]-2-(二-2-呋喃基膦基)二茂铁(符合 CAS 标准)
(S)-1-{(RP)-2-[二(2-呋喃基)膦基]二茂铁基}乙基双(2-甲苯基)膦
CAS Number
849924-74-9
MDL Number
MFCD08561169
PubChem SID
162234342
24889140
PubChem CID
71310376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
88752 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.180125  H Acceptors
H Donor LogD (pH = 5.5) 6.3304 
LogD (pH = 7.4) 6.3303995  Log P 8.1717 
Molar Refractivity 135.6652 cm3 Polarizability 53.469543 Å3
Polar Surface Area 26.28 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97% expand Show data source
Optical Purity
ee: ≥99% expand Show data source
Empirical Formula (Hill Notation)
C34H32FeO2P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 88752 external link
General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

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