1-methyl-4-(propan-2-yl)benzene 9-chloro-8,8,10,10-tetrakis(3,5-dimethylphenyl)-3,5,13,15-tetramethoxy-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

• ChemBase ID: 297328
• Molecular Formular: C56H64Cl2N2O4P2Ru
• Molecular Mass: 1063.041882
• Monoisotopic Mass: 1062.27618616
• SMILES: [P+]1(c2cc(nc(c2c2c(nc(cc2[P+](c2cc(cc(c2)C)C)(c2cc(cc(c2)C)C)[Ru-]1Cl)OC)OC)OC)OC)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C.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(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)Cl)(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OC.[Cl-]
• InChI: InChI=1S/C46H50N2O4P2.C10H14.2ClH.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;1-8(2)10-6-4-9(3)5-7-10;;;/h13-26H,1-12H3;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: ALQAJMJNRAJPNV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene 9-chloro-8,8,10,10-tetrakis(3,5-dimethylphenyl)-3,5,13,15-tetramethoxy-4,14-diaza-8λ^5,10λ^5-diphospha-9-ruthenatricyclo[9.4.0.0^2,^7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-bis(ylium)-9-uide chloride
• IUPAC Traditional name: 9-chloro-8,8,10,10-tetrakis(3,5-dimethylphenyl)-3,5,13,15-tetramethoxy-4,14-diaza-8λ^5,10λ^5-diphospha-9-ruthenatricyclo[9.4.0.0^2,^7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-bis(ylium)-9-uide cymene chloride
• Synonyms: Dichloro[(R)-4,4'-bis[di(3,5-xylyl)phosphino]-2,2',6,6'-tetramethoxy-3,3'-bipyridine](p-cymene)ruthenium(II); [(R)-Xyl-P-Phos RuCl (p-cymene)]Cl

Database IDs

• CAS Number: 1034001-49-4
• MDL Number: MFCD22988921
• PubChem SID: 180682859
• PubChem CID: 73995181

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 13.3829
• LogD (pH = 7.4): 13.3829
• Log P: 13.3829
• Molar Refractivity: 231.5829 cm^3
• Polarizability: 93.66716 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: Ru 9.5%