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213343-64-7 molecular structure
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λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane cycloocta-1,5-diene tetrafluoroboranuide

ChemBase ID: 141324
Molecular Formular: C30H48BF4P2Rh
Molecular Mass: 660.3597548
Monoisotopic Mass: 660.23154708
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.CC[C@@H]1P([C@H](CC1)CC)c1c(cccc1)P1[C@H](CC[C@@H]1CC)CC.C1C=CCCC=CC1.[Rh+]
Canonical SMILES:
C1CC=CCCC=C1.F[B-](F)(F)F.CC[C@H]1CC[C@@H](P1c1ccccc1P1[C@@H](CC)CC[C@@H]1CC)CC.[Rh+]
InChI:
InChI=1S/C22H36P2.C8H12.BF4.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)5;/h9-12,17-20H,5-8,13-16H2,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t17-,18-,19-,20-;;;/m0.../s1
InChIKey:
DSYBEQKPSKLNMC-FGOMORKPSA-N

Cite this record

CBID:141324 http://www.chembase.cn/molecule-141324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane cycloocta-1,5-diene tetrafluoroboranuide
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 tetrafluoroborate
Synonyms
(S,S)-Et-DUPHOS-Rh
1,2-Bis[(2S,5S)-2,5-diethylphospholano]benzene(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate
1,2-双[(2S,5S)-2,5-二乙基膦烷基]苯(1,5-环辛二烯)四氟硼酸铑(I)
CAS Number
213343-64-7
PubChem SID
162235558
PubChem CID
11006841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
698385 external link Add to cart Please log in.
Data Source Data ID
PubChem 11006841 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

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
Empirical Formula (Hill Notation)
C30H48BF4P2Rh expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 698385 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 for:
• Preparation of a key unit B precursor of cryptophycins via Horner-Wadsworth-Emmons reaction and asymmetric hydrogenation1
• Preparation of constrained phenylalanine analogs via Heck reaction followed by asymmetric hydrogenation and cyclization steps2
• Enantioselective preparation of N-benzyloxy-β-amino acid Me esters by hydrogenation of α-(benzyloxyaminomethyl)acrylate stereoisomers3
• Preparation of fluoro amino acids as synthons for potent macrocyclic HCV NS3 protease inhibitors4
• Stereoselective preparation of triply isotope-labeled Ser, Cys, and Ala5
• Preparation of β-amino acids from asymmetric hydrogenation of α-(aminomethyl)acrylates6
• Asymmetric hydrogenation of a-primary and secondary amino ketones and asymmetric synthesis of (-)-arbutamine and (-)-denopamine7

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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