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821793-37-7 molecular structure
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(1S,2S)-1,2-diphenylethane-1,2-diamine; 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine; dichlororuthenium

ChemBase ID: 297330
Molecular Formular: C60H66Cl2N4O4P2Ru
Molecular Mass: 1141.113962
Monoisotopic Mass: 1140.29798423
SMILES and InChIs

SMILES:
COc1cc(c(c(n1)OC)c1c(cc(nc1OC)OC)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C.N[C@H]([C@@H](N)c1ccccc1)c1ccccc1.[Ru](Cl)Cl
Canonical SMILES:
N[C@H]([C@H](c1ccccc1)N)c1ccccc1.COc1nc(OC)cc(c1c1c(OC)nc(cc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OC)P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C.Cl[Ru]Cl
InChI:
InChI=1S/C46H50N2O4P2.C14H16N2.2ClH.Ru/c1-27-13-28(2)18-35(17-27)53(36-19-29(3)14-30(4)20-36)39-25-41(49-9)47-45(51-11)43(39)44-40(26-42(50-10)48-46(44)52-12)54(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h13-26H,1-12H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.0.../s1
InChIKey:
WQJVTYSUEYUPKJ-LISIALKWSA-L

Cite this record

CBID:297330 http://www.chembase.cn/molecule-297330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-1,2-diphenylethane-1,2-diamine; 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine; dichlororuthenium
IUPAC Traditional name
4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine; dichlororuthenium; diphenylethylenediamine
Synonyms
Dichloro[(S)-4,4'-bis[di(3,5-xylyl)phosphino]-2,2',6,6'-tetramethoxy-3,3'-bipyridine][(S,S)-DPEN]ruthenium(II)
(S)-Xyl-P-Phos RuCl2 (S,S)-DPEN
CAS Number
821793-37-7
MDL Number
MFCD06658136
PubChem SID
180682861
PubChem CID
12000029

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
H35136 external link Add to cart Please log in.
Data Source Data ID
PubChem 12000029 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.748202  LogD (pH = 7.4) 12.748398 
Log P 12.7484  Molar Refractivity 225.4466 cm3
Polarizability 87.540344 Å3 Polar Surface Area 62.7 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product 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
Purity
Ru 8.9% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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