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142184-30-3 molecular structure
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λ1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene (2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane trifluoromethanesulfonate

ChemBase ID: 141321
Molecular Formular: C31H48F3O3P2RhS
Molecular Mass: 722.6242516
Monoisotopic Mass: 722.18065332
SMILES and InChIs

SMILES:
CC[C@@H]1P([C@H](CC1)CC)c1c(cccc1)P1[C@H](CC[C@@H]1CC)CC.C1C=CCCC=CC1.C(S(=O)(=O)[O-])(F)(F)F.[Rh+]
Canonical SMILES:
C1CC=CCCC=C1.FC(S(=O)(=O)[O-])(F)F.CC[C@H]1CC[C@@H](P1c1ccccc1P1[C@@H](CC)CC[C@@H]1CC)CC.[Rh+]
InChI:
InChI=1S/C22H36P2.C8H12.CHF3O3S.Rh/c1-5-17-13-14-18(6-2)23(17)21-11-9-10-12-22(21)24-19(7-3)15-16-20(24)8-4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h9-12,17-20H,5-8,13-16H2,1-4H3;1-2,7-8H,3-6H2;(H,5,6,7);/q;;;+1/p-1/t17-,18-,19-,20-;;;/m0.../s1
InChIKey:
HZLILTNLWVOBFS-FGOMORKPSA-M

Cite this record

CBID:141321 http://www.chembase.cn/molecule-141321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene (2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane trifluoromethanesulfonate
λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane cycloocta-1,5-diene trifluoromethanesulfonate
IUPAC Traditional name
λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane 1,5-cyclooctadiene, (Z,Z)- triflate
λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane 1,5-cyclooctadiene triflate
Synonyms
(+)-1,2-Bis((2S,5S)-2,5-diethylphospholano)benzene(cyclooctadiene)rhodium(I) trifluoromethanesulfonate
(S,S)-Et-DUPHOS-Rh
1,2-Bis[(2S,5S)-2,5-diethylphospholano]benzene(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate
(+)-1,2-双((2S,5S)-2,5-二乙基膦)苯(环辛二烯)三氟甲磺酸铑(I)
1,2-双[(2S,5S)-2,5-二乙基膦烷基]苯(1,5-环辛二烯)三氟甲磺酸铑(I)
CAS Number
142184-30-3
MDL Number
MFCD00269861
PubChem SID
162235555
PubChem CID
11146978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11146978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.78217  LogD (pH = 7.4) 6.0301037 
Log P 6.0478  Molar Refractivity 108.7338 cm3
Polarizability 43.824978 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline, Packaged under argon expand Show data source
Storage Warning
Air & Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C31H48F3O3P2RhS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 698407 external link
Packaging
50, 250 mg in glass bottle
Legal Information
Sold in collaboration with Kanata Chemical Technologies Inc. for research purposes only. These compounds were made and sold under license from E.I. du Pont de Nemours and Company, which license does not include the right to use the compounds in producing products for sale in the pharmaceutical field.
Application
DuPhos and BPE Ligands: Highly Efficient Privileged LigandsCatalyst involved in:
• Oxidation of the δ-position via ruthenium catalysis1
• Stereoselective hydrogenation reactions of dehydroamino acid esters2 and macrocyclic peptideomimetics3
• Synthesis of cyclopeptide alkaloid mucronine E4, fluoro-containing amino acids5, and labeled protease inhibitors6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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