(1S,2S)-1,2-diphenylethane-1,2-diamine 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(11),2(7),3,5,12,14-hexaene-8,10-bis(ylium) dichloride

• ChemBase ID: 297326
• Molecular Formular: C52H50Cl2N4O4P2Ru
• Molecular Mass: 1028.901322
• Monoisotopic Mass: 1028.17278372
• SMILES: COc1cc2c(c(n1)OC)c1c(cc(nc1OC)OC)[P+](c1ccccc1)(c1ccccc1)[Ru][P+]2(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[C@@H]([C@H](c1ccccc1)N)(c1ccccc1)N
• Canonical SMILES: N[C@H]([C@H](c1ccccc1)N)c1ccccc1.COc1nc(OC)cc2c1c1c(OC)nc(cc1[P+]([Ru][P+]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)OC.[Cl-].[Cl-]
• InChI: InChI=1S/C38H34N2O4P2.C14H16N2.2ClH.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;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h5-26H,1-4H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.0.../s1
• InChIKey: AKMYBLAYOREDRA-LISIALKWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-diphenylethane-1,2-diamine 3,5,13,15-tetramethoxy-8,8,10,10-tetraphenyl-4,14-diaza-8λ^5,10λ^5-diphospha-9-ruthenatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene-8,10-bis(ylium) dichloride
• IUPAC Traditional name: 3,5,13,15-tetramethoxy-8,8,10,10-tetraphenyl-4,14-diaza-8λ^5,10λ^5-diphospha-9-ruthenatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene-8,10-bis(ylium) diphenylethylenediamine dichloride
• Synonyms: Dichloro[(S)-4,4'-bis(diphenylphosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine][(S,S)-DPEN]ruthenium(II); (S)-P-Phos RuCl2 (S,S)-DPEN; Dichloro[(R)-4,4'-bis(diphenylphosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine][(R,R)-DPEN]ruthenium(II); (R)-P-Phos RuCl2 (R,R)-DPEN

Database IDs

• CAS Number: 821793-36-6; 478308-91-7
• MDL Number: MFCD06658133; MFCD06658134
• PubChem SID: 180682857
• PubChem CID: 73995179

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.0108
• LogD (pH = 7.4): 9.0108
• Log P: 9.0108
• Molar Refractivity: 185.117 cm^3
• Polarizability: 77.354454 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 11
• 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-P501

Product Information

• Purity: Ru 9.8%