(4R,5R)-2-chloro-3-(4-methylbenzenesulfonyl)-4,5-diphenyl-1-(3-phenylpropyl)-1,3-diaza-2-ruthenacyclopentan-1-ium-2-uide

• ChemBase ID: 297335
• Molecular Formular: C30H31ClN2O2RuS
• Molecular Mass: 620.16734
• Monoisotopic Mass: 620.08382592
• SMILES: c1ccccc1[C@@H]1[C@@H](c2ccccc2)N([Ru-]([NH+]1CCCc1ccccc1)Cl)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1[Ru-](Cl)[NH+]([C@@H]([C@H]1c1ccccc1)c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C30H31N2O2S.ClH.Ru/c1-24-19-21-28(22-20-24)35(33,34)32-30(27-17-9-4-10-18-27)29(26-15-7-3-8-16-26)31-23-11-14-25-12-5-2-6-13-25;;/h2-10,12-13,15-22,29-31H,11,14,23H2,1H3;1H;/q-1;;+2/p-1/t29-,30-;;/m1../s1
• InChIKey: MDABGVLQRDDWLY-SEILFYAJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R)-2-chloro-3-(4-methylbenzenesulfonyl)-4,5-diphenyl-1-(3-phenylpropyl)-1,3-diaza-2-ruthenacyclopentan-1-ium-2-uide
• IUPAC Traditional name: (4R,5R)-2-chloro-3-(4-methylbenzenesulfonyl)-4,5-diphenyl-1-(3-phenylpropyl)-1,3-diaza-2-ruthenacyclopentan-1-ium-2-uide
• Synonyms: Chloro[(R,R)-1,2-diphenyl-N1-(3-phenylpropyl)-N2-(p-toluenesulfonyl)-1,2-ethanediamine]ruthenium(II); [(R,R)-Teth-TsDPEN-RuCl]

Database IDs

• CAS Number: 1192620-83-9
• MDL Number: MFCD16294993
• PubChem SID: 180682866
• PubChem CID: 73995184

CALCULATED PROPERTIES

• Polarizability: 62.424606 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.809941
• LogD (pH = 7.4): 4.833952
• Log P: 8.0834
• Molar Refractivity: 159.3636 cm^3

PROPERTIES

Safety Information

• Storage Warning: Air & Moisture 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 16.3%