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1229001-09-5 molecular structure
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(1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane benzene chlororutheniumylium chloride

ChemBase ID: 297355
Molecular Formular: C58H54Cl2P2Ru
Molecular Mass: 984.972882
Monoisotopic Mass: 984.21212935
SMILES and InChIs

SMILES:
c1(ccc2ccccc2c1c1c2ccccc2ccc1P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C.[Ru+]Cl.c1ccccc1.[Cl-]
Canonical SMILES:
c1ccccc1.Cc1cc(C)cc(c1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)cccc2)c1cc(C)cc(c1)C.Cl[Ru+].[Cl-]
InChI:
InChI=1S/C52H48P2.C6H6.2ClH.Ru/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;1-2-4-6-5-3-1;;;/h9-32H,1-8H3;1-6H;2*1H;/q;;;;+2/p-2
InChIKey:
LZLJKODKDMWYLS-UHFFFAOYSA-L

Cite this record

CBID:297355 http://www.chembase.cn/molecule-297355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane benzene chlororutheniumylium chloride
IUPAC Traditional name
(1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane benzene chlororutheniumylium chloride
Synonyms
Dichloro(benzene)((R)-2,2'-bis[di(3,5-xylyl)phosphino]-1,1'-binaphthyl)ruthenium(II)
[(R)-Xyl-Binap RuCl benzene]Cl
Dichloro(benzene)((S)-2,2'-bis[di(3,5-xylyl)phosphino]-1,1'-binaphthyl)ruthenium(II)
[(S)-Xyl-Binap RuCl benzene]Cl
CAS Number
1229001-09-5
MDL Number
MFCD22988927
PubChem SID
180682886
PubChem CID
73995193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 73995193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 15.593  LogD (pH = 7.4) 15.593 
Log P 15.593  Molar Refractivity 235.554 cm3
Polarizability 94.75567 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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