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205064-10-4 molecular structure
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(2S,2''S,5S,5''S)-2,2',2',2'',5,5''-hexamethyl-2'H-1λ5,1'λ5-dispiro[phospholane-1,3'-benzo[d]1λ5,3λ5-diphospha-2-rhodacyclopentane-1',1''-phospholan]-2'-ylium cycloocta-1,5-diene trifluoroborane fluoride

ChemBase ID: 140536
Molecular Formular: C28H46BF4P2Rh
Molecular Mass: 634.3224748
Monoisotopic Mass: 634.21589701
SMILES and InChIs

SMILES:
B(F)(F)F.C[C@@H]1P2([Rh+](P3([C@H](CC[C@@H]3C)C)c3c2cccc3)(C)C)[C@H](CC1)C.C1C=CCCC=CC1.[F-]
Canonical SMILES:
C1CC=CCCC=C1.C[C@H]1CC[C@@H](P21c1ccccc1P1([Rh+]2(C)C)[C@@H](C)CC[C@@H]1C)C.FB(F)F.[F-]
InChI:
InChI=1S/C18H28P2.C8H12.2CH3.BF3.FH.Rh/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-2-4-6-8-7-5-3-1;;;2-1(3)4;;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;2*1H3;;1H;/q;;;;;;-1/p+1/t13-,14-,15-,16-;;;;;;/m0....../s1
InChIKey:
TVGPORVCUKHBTJ-TUVGKHBGSA-O

Cite this record

CBID:140536 http://www.chembase.cn/molecule-140536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,2''S,5S,5''S)-2,2',2',2'',5,5''-hexamethyl-2'H-1λ5,1'λ5-dispiro[phospholane-1,3'-benzo[d]1λ5,3λ5-diphospha-2-rhodacyclopentane-1',1''-phospholan]-2'-ylium cycloocta-1,5-diene trifluoroborane fluoride
IUPAC Traditional name
(2S,2''S,5S,5''S)-2,2',2',2'',5,5''-hexamethyl-2'H-1λ5,1'λ5-dispiro[phospholane-1,3'-benzo[d]1λ5,3λ5-diphospha-2-rhodacyclopentane-1',1''-phospholan]-2'-ylium 1,5-cyclooctadiene boron trifluoride fluoride
Synonyms
1,2-Bis[(2S,5S)-2,5-dimethylphospholano]benzene(cyclooctadiene)rhodium(I) tetrafluoroborate
1,2-双[(2S,5S)-2,5-二甲基磷]苯(环辛二烯)四氟硼酸铑(I)
CAS Number
205064-10-4
PubChem SID
24885286
162234780
PubChem CID
71310452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
675539 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6856  LogD (pH = 7.4) 2.6856 
Log P 2.6856  Molar Refractivity 104.4372 cm3
Polarizability 45.760567 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
Empirical Formula (Hill Notation)
C26H40BF4P2Rh expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 675539 external link
Packaging
100, 500 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 Ligands

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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