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223121-01-5 molecular structure
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λ2-iron(2+) ion 3-(di-tert-butylphosphanyl)-4-[(1S)-1-(diphenylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 139755
Molecular Formular: C32H40FeP2
Molecular Mass: 542.452522
Monoisotopic Mass: 542.19546204
SMILES and InChIs

SMILES:
C[C@@H](C1=C[CH-]C=C1P(C(C)(C)C)C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2].C1=C[CH-]C=C1
Canonical SMILES:
[CH-]1C=CC=C1.C[C@@H](C1=C[CH-]C=C1P(C(C)(C)C)C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2]
InChI:
InChI=1S/C27H35P2.C5H5.Fe/c1-21(24-19-14-20-25(24)29(26(2,3)4)27(5,6)7)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h8-21H,1-7H3;1-5H;/q2*-1;+2/t21-;;/m0../s1
InChIKey:
YHYNLRXFTNTBNX-FGJQBABTSA-N

Cite this record

CBID:139755 http://www.chembase.cn/molecule-139755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-(di-tert-butylphosphanyl)-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-(di-tert-butylphosphanyl)-4-[(1S)-1-(diphenylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
Josiphos SL-J502-2
(1S)-1-[Bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-(diphenylphosphino)ethyl]ferrocene (acc to CAS)
(S)-1-[(RP)-2-(Di-tert-butylphosphino)ferrocenyl]ethyldiphenylphosphine
(1S)-1-[双(1,1-二甲基乙基)膦]-2-[(1S)-1-(二苯基膦)乙基]二茂铁(符合 CAS 标准)
(S)-1-[(RP)-2-(二叔丁基膦)二茂铁]乙基二苯基膦
CAS Number
223121-01-5
MDL Number
MFCD08561171
PubChem SID
162234003
24889142
PubChem CID
71310318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
88754 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.779248  H Acceptors
H Donor LogD (pH = 5.5) 5.1212173 
LogD (pH = 7.4) 5.1748977  Log P 7.2877 
Molar Refractivity 130.1054 cm3 Polarizability 51.86091 Å3
Polar Surface Area 0.0 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)
C32H40FeP2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 88754 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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