bis(chlororutheniumylium); dichloromethane; ethanol; tetrakis(triphenylphosphane); bis(tris(1H-pyrazol-1-yl)boranuide)

• ChemBase ID: 141347
• Molecular Formular: C93H86B2Cl4N12OP4Ru2
• Molecular Mass: 1877.226784
• Monoisotopic Mass: 1876.30252147
• SMILES: [B-](n1cccn1)(n1cccn1)n1cccn1.[B-](n1cccn1)(n1cccn1)n1cccn1.CCO.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.C(Cl)Cl.Cl[Ru+].Cl[Ru+]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1cnn(c1)[B-](n1cccn1)n1cccn1.c1cnn(c1)[B-](n1cccn1)n1cccn1.CCO.ClCCl.Cl[Ru+].Cl[Ru+]
• InChI: InChI=1S/4C18H15P.2C9H10BN6.C2H6O.CH2Cl2.2ClH.2Ru/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-2-3;2-1-3;;;;/h4*1-15H;2*1-10H;3H,2H2,1H3;1H2;2*1H;;/q;;;;2*-1;;;;;2*+2/p-2
• InChIKey: NKYJXBCKEXBJNL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(chlororutheniumylium); dichloromethane; ethanol; tetrakis(triphenylphosphane); bis(tris(1H-pyrazol-1-yl)boranuide)
• IUPAC Traditional name: bis(chlororutheniumylium); ethyl alcohol; methylene chloride; tetrakis(triphenylphosphine); bis(tris(pyrazol-1-yl)boranuide)
• Synonyms: Chloro[hydrotris(pyrazol-1-yl)borato]bis(triphenylphosphine)ruthenium(II) - dichloromethane/ethanol adduct; 氯[氢化三(吡唑-1-基)硼酸]钌(II)-二氯甲烷/乙醇加合物

Database IDs

• PubChem SID: 162235581; 24884899
• PubChem CID: 71310610

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1066
• LogD (pH = 7.4): 5.1066
• Log P: 5.1066
• Molar Refractivity: 81.6229 cm^3
• Polarizability: 32.34495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Linear Formula: HB(C3H3N2)3RuCl · (C18H15P)2

DETAILS

Sigma Aldrich - 667250

Packaging
1 g in glass bottle
250 mg in glass bottle