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1034001-47-2 molecular structure
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1-methyl-4-(propan-2-yl)benzene; 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine; dichlororuthenium

ChemBase ID: 297334
Molecular Formular: C48H48Cl2N2O4P2Ru
Molecular Mass: 950.829242
Monoisotopic Mass: 950.15098565
SMILES and InChIs

SMILES:
c1(nc(c(c(c1)P(c1ccccc1)c1ccccc1)c1c(nc(cc1P(c1ccccc1)c1ccccc1)OC)OC)OC)OC.c1(ccc(cc1)C)C(C)C.[Ru](Cl)Cl
Canonical SMILES:
Cc1ccc(cc1)C(C)C.COc1nc(OC)cc(c1c1c(OC)nc(cc1P(c1ccccc1)c1ccccc1)OC)P(c1ccccc1)c1ccccc1.Cl[Ru]Cl
InChI:
InChI=1S/C38H34N2O4P2.C10H14.2ClH.Ru/c1-41-33-25-31(45(27-17-9-5-10-18-27)28-19-11-6-12-20-28)35(37(39-33)43-3)36-32(26-34(42-2)40-38(36)44-4)46(29-21-13-7-14-22-29)30-23-15-8-16-24-30;1-8(2)10-6-4-9(3)5-7-10;;;/h5-26H,1-4H3;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
InChIKey:
AGWMRHHTOAOLOQ-UHFFFAOYSA-L

Cite this record

CBID:297334 http://www.chembase.cn/molecule-297334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-(propan-2-yl)benzene; 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine; dichlororuthenium
IUPAC Traditional name
4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine; cymene; dichlororuthenium
Synonyms
Dichloro[(S)-4,4'-bis(diphenylphosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine](p-cymene)ruthenium(II)
[(S)-P-Phos RuCl (p-cymene)]Cl
CAS Number
1034001-47-2
MDL Number
MFCD22988923
PubChem SID
180682865
PubChem CID
73995183

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.010602  LogD (pH = 7.4) 9.0107975 
Log P 9.0108  Molar Refractivity 185.117 cm3
Polarizability 73.41193 Å3 Polar Surface Area 62.7 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
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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