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849925-20-8 molecular structure
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λ2-iron(2+) ion 3-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}-4-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 140751
Molecular Formular: C52H44F12FeO2P2
Molecular Mass: 1046.6779204
Monoisotopic Mass: 1046.19743005
SMILES and InChIs

SMILES:
Cc1cc(cc(c1OC)C)P(c1ccccc1C1=C[CH-]C=C1[C@H](C)P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(c(c(c1)C)OC)C.C1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.COc1c(C)cc(cc1C)P(c1ccccc1C1=C[CH-]C=C1[C@@H](P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1cc(C)c(c(c1)C)OC.[Fe+2]
InChI:
InChI=1S/C47H39F12O2P2.C5H5.Fe/c1-25-15-34(16-26(2)42(25)60-6)63(35-17-27(3)43(61-7)28(4)18-35)41-14-9-8-11-40(41)39-13-10-12-38(39)29(5)62(36-21-30(44(48,49)50)19-31(22-36)45(51,52)53)37-23-32(46(54,55)56)20-33(24-37)47(57,58)59;1-2-4-5-3-1;/h8-24,29H,1-7H3;1-5H;/q2*-1;+2/t29-;;/m0../s1
InChIKey:
SFEINFLBDYXNGU-UJXPALLWSA-N

Cite this record

CBID:140751 http://www.chembase.cn/molecule-140751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}-4-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}-4-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
Walphos SL-W005-2
(1R)-1-[(1S)-1-[Bis[3,5-bis(trifluoromethyl)phenyl]phosphino]ethyl]-2-[2-[bis(4-methoxy-3,5-dimethylphenyl)phosphino]phenyl]ferrocene (acc to CAS)
(S)-1-{(SP)-2-[2-[Bis(4-methoxy-3,5-dimethylphenyl)phosphino]phenyl]ferrocenyl}ethylbis[3,5-bis(trifluoromethyl)phenyl]phosphine
(1R)-1-[(1S)-1-[双[3,5-双(三氟甲基)苯基]膦]乙基]-2-[2-[双(4-甲氧基-3,5-二甲苯基)膦]苯基]二茂铁(符合 CAS 标准)
(S)-1-{(SP)-2-[2-[双(4-甲氧基-3,5-二甲苯基)膦]苯基]二茂铁基}乙基双[3,5-双(三氟甲基)苯基]膦
CAS Number
849925-20-8
MDL Number
MFCD08561125
PubChem SID
24884232
162234991
PubChem CID
71310507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
65678 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.229638  H Acceptors
H Donor LogD (pH = 5.5) 14.564192 
LogD (pH = 7.4) 14.563559  Log P 15.5625 
Molar Refractivity 224.1716 cm3 Polarizability 83.34862 Å3
Polar Surface Area 18.46 Å2 Rotatable Bonds 14 
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)
C52H44F12FeO2P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 65678 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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