λ2-iron(2+) ion λ2-ruthenium(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) pyridin-2-ylmethanamine dichloride

• ChemBase ID: 297364
• Molecular Formular: C40H36Cl2FeN2P2Ru
• Molecular Mass: 834.495762
• Monoisotopic Mass: 834.01236428
• SMILES: c1cnc(cc1)CN.[Ru+2].[Cl-].[Cl-].[Fe+2].C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1.C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.NCc1ccccn1.[Cl-].[Cl-].[Fe+2].[Ru+2]
• InChI: InChI=1S/2C17H14P.C6H8N2.2ClH.Fe.Ru/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;7-5-6-3-1-2-4-8-6;;;;/h2*1-14H;1-4H,5,7H2;2*1H;;/q2*-1;;;;2*+2/p-2
• InChIKey: KBVCHXKBBVBVCG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion λ^2-ruthenium(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) pyridin-2-ylmethanamine dichloride
• IUPAC Traditional name: λ^2-iron(2+) ion λ^2-ruthenium(2+) ion 2-pyridinemethaneamine bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) dichloride
• Synonyms: Dichloro[2-(aminomethyl)pyridine][1,1'-bis(diphenylphosphino)ferrocene]ruthenium(II); DPPF RuCl2 AMPY

Database IDs

• CAS Number: 1287255-62-2
• MDL Number: MFCD22988930
• PubChem SID: 180682895
• PubChem CID: 73995200

CALCULATED PROPERTIES

• Acid pKa: 13.124334
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7805
• LogD (pH = 7.4): 3.7804992
• Log P: 5.308
• Molar Refractivity: 77.2799 cm^3
• Polarizability: 30.728716 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• 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