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569650-64-2 molecular structure
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λ1-rhodium(1+) ion (2R,5R)-1-{2-[(2R,5R)-2,5-bis(propan-2-yl)phospholan-1-yl]phenyl}-2,5-bis(propan-2-yl)phospholane cycloocta-1,5-diene tetrafluoroboranuide

ChemBase ID: 141318
Molecular Formular: C34H56BF4P2Rh
Molecular Mass: 716.4660748
Monoisotopic Mass: 716.29414733
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.CC([C@@H]1P([C@H](CC1)C(C)C)c1c(cccc1)P1[C@H](CC[C@@H]1C(C)C)C(C)C)C.C1C=CCCC=CC1.[Rh+]
Canonical SMILES:
C1CC=CCCC=C1.F[B-](F)(F)F.CC([C@H]1CC[C@@H](P1c1ccccc1P1[C@H](CC[C@@H]1C(C)C)C(C)C)C(C)C)C.[Rh+]
InChI:
InChI=1S/C26H44P2.C8H12.BF4.Rh/c1-17(2)21-13-14-22(18(3)4)27(21)25-11-9-10-12-26(25)28-23(19(5)6)15-16-24(28)20(7)8;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h9-12,17-24H,13-16H2,1-8H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t21-,22-,23-,24-;;;/m1.../s1
InChIKey:
AXLKBYDAACXFBH-KFMKQTIHSA-N

Cite this record

CBID:141318 http://www.chembase.cn/molecule-141318.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-bis(propan-2-yl)phospholan-1-yl]phenyl}-2,5-bis(propan-2-yl)phospholane cycloocta-1,5-diene tetrafluoroboranuide
IUPAC Traditional name
λ1-rhodium(1+) ion (2R,5R)-1-{2-[(2R,5R)-2,5-diisopropylphospholan-1-yl]phenyl}-2,5-diisopropylphospholane 1,5-cyclooctadiene tetrafluoroborate
Synonyms
1,2-Bis[(2R,5R)-2,5-diisopropylphospholano]benzene(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate
1,2-双[(2R,5R)-2,5-二异丙基膦烷基]苯(1,5-环辛二烯)四氟硼酸铑(I)
CAS Number
569650-64-2
MDL Number
MFCD07369039
PubChem SID
162235552
PubChem CID
12964416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
698342 external link Add to cart Please log in.
Data Source Data ID
PubChem 12964416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.3514915  LogD (pH = 7.4) 7.600887 
Log P 7.659  Molar Refractivity 126.6202 cm3
Polarizability 51.21031 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)
C24H56BF4P2Rh expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 698342 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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