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528565-84-6 molecular structure
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λ1-rhodium(1+) ion (2R,5R)-1-{2-[(2R,5R)-2,5-diphenylphospholan-1-yl]ethyl}-2,5-diphenylphospholane cycloocta-1,5-diene tetrafluoroboranuide

ChemBase ID: 141317
Molecular Formular: C42H48BF4P2Rh
Molecular Mass: 804.4881548
Monoisotopic Mass: 804.23154708
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.c1ccc(cc1)[C@@H]1P([C@H](CC1)c1ccccc1)CCP1[C@H](CC[C@@H]1c1ccccc1)c1ccccc1.C1C=CCCC=CC1.[Rh+]
Canonical SMILES:
C1C[C@@H](P([C@H]1c1ccccc1)CCP1[C@H](CC[C@@H]1c1ccccc1)c1ccccc1)c1ccccc1.C1CC=CCCC=C1.F[B-](F)(F)F.[Rh+]
InChI:
InChI=1S/C34H36P2.C8H12.BF4.Rh/c1-5-13-27(14-6-1)31-21-22-32(28-15-7-2-8-16-28)35(31)25-26-36-33(29-17-9-3-10-18-29)23-24-34(36)30-19-11-4-12-20-30;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h1-20,31-34H,21-26H2;1-2,7-8H,3-6H2;;/q;;-1;+1/t31-,32-,33-,34-;;;/m1.../s1
InChIKey:
HOYBXERAQSXVFT-XQOBNKNKSA-N

Cite this record

CBID:141317 http://www.chembase.cn/molecule-141317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ1-rhodium(1+) ion (2R,5R)-1-{2-[(2R,5R)-2,5-diphenylphospholan-1-yl]ethyl}-2,5-diphenylphospholane cycloocta-1,5-diene tetrafluoroboranuide
IUPAC Traditional name
λ1-rhodium(1+) ion (2R,5R)-1-{2-[(2R,5R)-2,5-diphenylphospholan-1-yl]ethyl}-2,5-diphenylphospholane 1,5-cyclooctadiene tetrafluoroborate
Synonyms
(R,R)-Ph-BPE-Rh
1,2-Bis[(2R,5R)-2,5-diphenylphospholano]ethane(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate
1,2-双[(2R,5R)-2,5-二苯基膦]乙烷(1,5-环辛二烯)四氟硼酸铑(I)
CAS Number
528565-84-6
MDL Number
MFCD07369037
PubChem SID
162235551
PubChem CID
71310600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
698350 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.9895678  LogD (pH = 7.4) 8.122216 
Log P 8.6176  Molar Refractivity 164.359 cm3
Polarizability 61.64757 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
26-36/37 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)
C42H48BF4P2Rh expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 698350 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 Ligands

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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