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908128-78-9 molecular structure
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λ1-rhodium(1+) ion 4,5-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-1,2-dimethyl-1,2,3,6-tetrahydropyridazine-3,6-dione cycloocta-1,5-diene tetrafluoroboranuide

ChemBase ID: 141338
Molecular Formular: C26H42BF4N2O2P2Rh
Molecular Mass: 666.2815148
Monoisotopic Mass: 666.18057413
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.C[C@H]1P([C@@H](CC1)C)c1c(=O)n(n(c(=O)c1P1[C@@H](CC[C@H]1C)C)C)C.C1C=CCCC=CC1.[Rh+]
Canonical SMILES:
C1CC=CCCC=C1.F[B-](F)(F)F.C[C@@H]1CC[C@H](P1c1c(P2[C@H](C)CC[C@H]2C)c(=O)n(n(c1=O)C)C)C.[Rh+]
InChI:
InChI=1S/C18H30N2O2P2.C8H12.BF4.Rh/c1-11-7-8-12(2)23(11)15-16(24-13(3)9-10-14(24)4)18(22)20(6)19(5)17(15)21;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h11-14H,7-10H2,1-6H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t11-,12-,13-,14-;;;/m1.../s1
InChIKey:
RRGZOUJCZXMPJK-LUWBFEHDSA-N

Cite this record

CBID:141338 http://www.chembase.cn/molecule-141338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ1-rhodium(1+) ion 4,5-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-1,2-dimethyl-1,2,3,6-tetrahydropyridazine-3,6-dione cycloocta-1,5-diene tetrafluoroboranuide
IUPAC Traditional name
λ1-rhodium(1+) ion 1,5-cyclooctadiene 4,5-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-1,2-dimethylpyridazine-3,6-dione tetrafluoroborate
Synonyms
catASium® MNN(R)Rh
{4,5-Bis[(2R,5R)-2,5-dimethylphospholanyl]-1,2-dimethyl-1,2-dihydropyridazine-3,6-dione}(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate
(-)-4,5-Bis[(2R,5R)-2,5-dimethylphospholano]-1,2-dihydro-1,2-dimethyl-3,6-pyridazinedione(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate
{4,5-双[(2R,5R)-2,5-二甲基磷烷基]-1,2-二甲基-1,2-二氢哒嗪-3,6-二酮}(1,5-环辛二烯)四氟硼酸铑(I)
(-)-4,5-双[(2R,5R)-2,5-二甲基磷]-1,2-二氢-1,2-二甲基-3,6-哒嗪二酮(1,5-环辛二烯)四氟硼酸铑(I)
CAS Number
908128-78-9
MDL Number
MFCD07782009
PubChem SID
162235572
PubChem CID
71310603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
670588 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0438297  LogD (pH = 7.4) 2.0449853 
Log P 2.045  Molar Refractivity 110.6178 cm3
Polarizability 39.324734 Å3 Polar Surface Area 40.62 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
Purity
≥95% (31P-NMR) expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C26H42BF4N2O2P2Rh expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 670588 external link
General description
sold in collaboration with Solvias AG
Packaging
100, 500 mg in glass bottle
Application
Essential Elements for Asymmetric Hydrogenations
Legal Information
catASium is a registered trademark of Evonik Degussa GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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