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167416-28-6 molecular structure
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λ2-iron(2+) ion 3-(dicyclohexylphosphanyl)-4-[(1R)-1-(dicyclohexylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 136181
Molecular Formular: C36H56FeP2
Molecular Mass: 606.622362
Monoisotopic Mass: 606.32066255
SMILES and InChIs

SMILES:
C[C@H](C1=C[CH-]C=C1P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1.C1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.C[C@H](C1=C[CH-]C=C1P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1.[Fe+2]
InChI:
InChI=1S/C31H51P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h14,23-29H,2-13,15-22H2,1H3;1-5H;/q2*-1;+2/t25-;;/m1../s1
InChIKey:
LHVQVTRNQNYQQT-KHZPMNTOSA-N

Cite this record

CBID:136181 http://www.chembase.cn/molecule-136181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-(dicyclohexylphosphanyl)-4-[(1R)-1-(dicyclohexylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-(dicyclohexylphosphanyl)-4-[(1R)-1-(dicyclohexylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
Josiphos SL-J003-1
(1R)-1-(Dicyclohexylphosphino)-2-[(1R)-1-(dicyclohexylphosphino)ethyl]ferrocene (acc to CAS)
(R)-1-[(SP)-2-(Dicyclohexylphosphino)ferrocenyl]ethyldicyclohexylphosphine
(1R)-1-(二环己基膦)-2-[(1R)-1-(二环己基膦)乙基]二茂铁(符合 CAS 标准)
(R)-1-[(SP)-2-(二环己基膦)二茂铁基]乙基二环己基膦
CAS Number
167416-28-6
MDL Number
MFCD01074441
PubChem SID
162230452
24888989
PubChem CID
71309649

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
88721 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.842381  H Acceptors
H Donor LogD (pH = 5.5) 6.8755026 
LogD (pH = 7.4) 6.8747644  Log P 9.0579 
Molar Refractivity 151.6091 cm3 Polarizability 59.169914 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)
C36H56FeP2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 88721 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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