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142962-95-6 molecular structure
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{1-[2-(diphenylphosphanyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl}diphenylphosphane (acetyloxy)ruthenio acetate

ChemBase ID: 141010
Molecular Formular: C48H46O4P2Ru
Molecular Mass: 849.893962
Monoisotopic Mass: 850.19148221
SMILES and InChIs

SMILES:
CC(=O)O[Ru]OC(=O)C.c1ccc(cc1)P(c1ccccc1)c1ccc2c(c1c1c(ccc3c1CCCC3)P(c1ccccc1)c1ccccc1)CCCC2
Canonical SMILES:
c1ccc(cc1)P(c1ccc2c(c1c1c3CCCCc3ccc1P(c1ccccc1)c1ccccc1)CCCC2)c1ccccc1.CC(=O)O[Ru]OC(=O)C
InChI:
InChI=1S/C44H40P2.2C2H4O2.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;2*1-2(3)4;/h1-12,19-26,29-32H,13-18,27-28H2;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKey:
HZRBASMTZGJUJU-UHFFFAOYSA-L

Cite this record

CBID:141010 http://www.chembase.cn/molecule-141010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[2-(diphenylphosphanyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl}diphenylphosphane (acetyloxy)ruthenio acetate
IUPAC Traditional name
{1-[2-(diphenylphosphanyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl}diphenylphosphane (acetyloxy)ruthenio acetate
Synonyms
Diacetato[(S)-(-)-2,2′-bis(diphenylphosphino)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl]ruthenium(II)
(S)-Ru(OAc)2(H8-BINAP)
Diacetato[(R)-2,2′-bis(diphenylphosphino)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl]ruthenium(II)
(R)-Ru(OAc)2(H8-BINAP)
二乙酸根[(S)-(-)-2,2′-二(二苯基膦基)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-联萘基]钌(II)
二乙酸根[(R)-(+)-2,2′-二(二苯基膦基)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-联萘基]钌(II)
CAS Number
142962-95-6
374067-51-3
MDL Number
MFCD09753023
PubChem SID
162235246
PubChem CID
11007391

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11007391 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.297  LogD (pH = 7.4) 12.297 
Log P 12.297  Molar Refractivity 197.2884 cm3
Polarizability 78.32092 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 10  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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
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
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C48H46O4P2Ru expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 693278 external link
Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only.
Application
Takasago Ligands and Complexes for Asymmetric Reactions
Catalyst for:
• Enantioselective asymmetric hydrogenation reactions
Sigma Aldrich - 692166 external link
Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only.
Application
Takasago Ligands and Complexes for Asymmetric Reactions

REFERENCES

REFERENCES

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PATENTS

PATENTS

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