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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
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ChemBase ID:
297330
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Molecular Formular:
C60H66Cl2N4O4P2Ru
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Molecular Mass:
1141.113962
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Monoisotopic Mass:
1140.29798423
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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
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Cite this record
CBID:297330 http://www.chembase.cn/molecule-297330.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine; dichlororuthenium; diphenylethylenediamine
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Synonyms
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Dichloro[(S)-4,4'-bis[di(3,5-xylyl)phosphino]-2,2',6,6'-tetramethoxy-3,3'-bipyridine][(S,S)-DPEN]ruthenium(II)
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(S)-Xyl-P-Phos RuCl2 (S,S)-DPEN
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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12.748202
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LogD (pH = 7.4)
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12.748398
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Log P
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12.7484
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Molar Refractivity
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225.4466 cm3
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Polarizability
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87.540344 Å3
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Polar Surface Area
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62.7 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent