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126085-10-7 molecular structure
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(1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methylphenyl)phosphane benzene chlororutheniumylium chloride

ChemBase ID: 297362
Molecular Formular: C54H46Cl2P2Ru
Molecular Mass: 928.866562
Monoisotopic Mass: 928.14952909
SMILES and InChIs

SMILES:
c12ccccc1c(c(cc2)P(c1ccc(cc1)C)c1ccc(cc1)C)c1c2ccccc2ccc1P(c1ccc(cc1)C)c1ccc(cc1)C.[Ru+]Cl.c1ccccc1.[Cl-]
Canonical SMILES:
c1ccccc1.Cc1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccc(cc1)C)c1ccc(cc1)C)cccc2)c1ccc(cc1)C.Cl[Ru+].[Cl-]
InChI:
InChI=1S/C48H40P2.C6H6.2ClH.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;1-2-4-6-5-3-1;;;/h5-32H,1-4H3;1-6H;2*1H;/q;;;;+2/p-2
InChIKey:
MKUUFQVRNSHAIK-UHFFFAOYSA-L

Cite this record

CBID:297362 http://www.chembase.cn/molecule-297362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methylphenyl)phosphane benzene chlororutheniumylium chloride
IUPAC Traditional name
(1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methylphenyl)phosphane benzene chlororutheniumylium chloride
Synonyms
Dichloro(benzene)[(S)-2,2'-bis(di-p-tolylphosphino)-1,1'-binaphthyl]ruthenium(II)
[(S)-Tol-Binap RuCl benzene]Cl
CAS Number
126085-10-7
MDL Number
MFCD22988929
PubChem SID
180682893
PubChem CID
73995198

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 13.7242  LogD (pH = 7.4) 13.7242 
Log P 13.7242  Molar Refractivity 215.3892 cm3
Polarizability 87.70807 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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