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126251-92-1 molecular structure
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benzene chlororutheniumylium {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane chloride

ChemBase ID: 297365
Molecular Formular: C50H38Cl2P2Ru
Molecular Mass: 872.760242
Monoisotopic Mass: 872.08692884
SMILES and InChIs

SMILES:
c12ccccc1c(c(cc2)P(c1ccccc1)c1ccccc1)c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.[Ru+]Cl.c1ccccc1.[Cl-]
Canonical SMILES:
c1ccccc1.c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.Cl[Ru+].[Cl-]
InChI:
InChI=1S/C44H32P2.C6H6.2ClH.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;1-2-4-6-5-3-1;;;/h1-32H;1-6H;2*1H;/q;;;;+2/p-2
InChIKey:
ZXBWEYDPYJZEFT-UHFFFAOYSA-L

Cite this record

CBID:297365 http://www.chembase.cn/molecule-297365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene chlororutheniumylium {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane chloride
IUPAC Traditional name
benzene binap chlororutheniumylium chloride
Synonyms
Dichloro(benzene)[(S)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]ruthenium(II)
[(S)-Binap RuCl benzene]Cl
CAS Number
126251-92-1
MDL Number
MFCD22419153
PubChem SID
180682896
PubChem CID
11072956

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 11072956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.8554  LogD (pH = 7.4) 11.8554 
Log P 11.8554  Molar Refractivity 195.2244 cm3
Polarizability 80.66715 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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