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1-methyl-4-(propan-2-yl)benzene 9-chloro-3,5,13,15-tetramethoxy-8,8,10,10-tetraphenyl-4,14-diaza-8λ5,10λ5-diphospha-9-ruthenatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-bis(ylium)-9-uide chloride
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ChemBase ID:
297383
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Molecular Formular:
C48H48Cl2N2O4P2Ru
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Molecular Mass:
950.829242
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Monoisotopic Mass:
950.15098565
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SMILES and InChIs
SMILES:
[P+]1(c2cc(nc(c2c2c(nc(cc2[P+](c2ccccc2)(c2ccccc2)[Ru-]1Cl)OC)OC)OC)OC)(c1ccccc1)c1ccccc1.c1(ccc(cc1)C)C(C)C.[Cl-]
Canonical SMILES:
Cc1ccc(cc1)C(C)C.COc1nc(OC)cc2c1c1c(OC)nc(cc1[P+]([Ru-]([P+]2(c1ccccc1)c1ccccc1)Cl)(c1ccccc1)c1ccccc1)OC.[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
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Cite this record
CBID:297383 http://www.chembase.cn/molecule-297383.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-methyl-4-(propan-2-yl)benzene 9-chloro-3,5,13,15-tetramethoxy-8,8,10,10-tetraphenyl-4,14-diaza-8λ5,10λ5-diphospha-9-ruthenatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-bis(ylium)-9-uide chloride
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IUPAC Traditional name
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9-chloro-3,5,13,15-tetramethoxy-8,8,10,10-tetraphenyl-4,14-diaza-8λ5,10λ5-diphospha-9-ruthenatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-bis(ylium)-9-uide cymene chloride
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Synonyms
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Dichloro[(R)-4,4'-bis(diphenylphosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine](p-cymene)ruthenium(II)
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[(R)-P-Phos RuCl (p-cymene)]Cl
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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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9.6453
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LogD (pH = 7.4)
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9.6453
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Log P
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9.6453
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Molar Refractivity
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191.2533 cm3
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Polarizability
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79.56466 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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9
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent