Home > Compound List > Compound details
162291-02-3 molecular structure
click picture or here to close

λ2-iron(2+) ion 3-[(1S)-1-(dicyclohexylphosphanyl)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 140087
Molecular Formular: C36H44FeP2
Molecular Mass: 594.527082
Monoisotopic Mass: 594.22676217
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/C31H39P2.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;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
InChIKey:
REDWELITTWIEQG-WLOLSGMKSA-N

Cite this record

CBID:140087 http://www.chembase.cn/molecule-140087.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-[(1S)-1-(dicyclohexylphosphanyl)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-[(1S)-1-(dicyclohexylphosphanyl)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
(S)-(R)-Josiphos
Josiphos SL-J001-2
(2S)-1-[(1S)-1-(Dicyclohexylphosphino)ethyl]-2-(diphenylphosphino)ferrocene (acc to CAS)
(S)-1-[(RP)-2-(Diphenylphosphino)ferrocenyl]ethyldicyclohexylphosphine
(2S)-1-[(1S)-1-(二环己基膦)乙基]-2-(二苯基膦)二茂铁(符合 CAS 标准)
(S)-(+)-1-[(R)-2-(二苯基膦)二茂铁]乙基二环己基膦
CAS Number
162291-02-3
MDL Number
MFCD00800285
PubChem SID
24888986
162234331
PubChem CID
50898075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
88718 external link Add to cart Please log in.
Data Source Data ID
PubChem 50898075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.950184  H Acceptors
H Donor LogD (pH = 5.5) 6.8380322 
LogD (pH = 7.4) 6.8405447  Log P 9.0361 
Molar Refractivity 149.2343 cm3 Polarizability 57.771572 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
Description
ethanol adduct expand Show data source
Empirical Formula (Hill Notation)
C36H44FeP2 · C2H5OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 88718 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle