λ2-ruthenium(2+) ion bis(2-(pyridin-2-yl)pyridine) bis(hexafluoro-λ5-phosphanuide) 2,5-dioxopyrrolidin-1-yl 2-(4-methylpyridin-2-yl)pyridine-4-carboxylate

• ChemBase ID: 155883
• Molecular Formular: C36H29F12N7O4P2Ru
• Molecular Mass: 1014.6583204
• Monoisotopic Mass: 1015.06081334
• SMILES: Cc1ccnc(c1)c1cc(ccn1)C(=O)ON1C(=O)CCC1=O.c1ccnc(c1)c1ccccn1.c1ccnc(c1)c1ccccn1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2]
• Canonical SMILES: c1ccc(nc1)c1ccccn1.c1ccc(nc1)c1ccccn1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.Cc1ccnc(c1)c1nccc(c1)C(=O)ON1C(=O)CCC1=O.[Ru+2]
• InChI: InChI=1S/C16H13N3O4.2C10H8N2.2F6P.Ru/c1-10-4-6-17-12(8-10)13-9-11(5-7-18-13)16(22)23-19-14(20)2-3-15(19)21;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h4-9H,2-3H2,1H3;2*1-8H;;;/q;;;2*-1;+2
• InChIKey: UQJZJWDQEYXDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-ruthenium(2+) ion bis(2-(pyridin-2-yl)pyridine) bis(hexafluoro-λ^5-phosphanuide) 2,5-dioxopyrrolidin-1-yl 2-(4-methylpyridin-2-yl)pyridine-4-carboxylate
• IUPAC Traditional name: λ^2-ruthenium(2+) ion bis(bipyridyl) 2,5-dioxopyrrolidin-1-yl 2-(4-methylpyridin-2-yl)pyridine-4-carboxylate dihexafluorophosphate
• Synonyms: Ru(bpy)2(mcbpy-O-Su-ester)(PF6)2; Bis(2,2′-bipyridine)-4′-methyl-4-carboxybipyridine-ruthenium N-succinimidyl ester-bis(hexafluorophosphate)

Database IDs

• CAS Number: 136724-73-7
• MDL Number: MFCD02683415
• PubChem SID: 162250021; 24890331
• PubChem CID: 16218819

CALCULATED PROPERTIES

• Acid pKa: 17.697264
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.690978
• LogD (pH = 7.4): 1.697335
• Log P: 1.6974167
• Molar Refractivity: 78.9876 cm^3
• Polarizability: 31.770214 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 458 nm; λem 628 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Suitability: suitable for fluorescence
• Shipped in: dry ice
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C36H29F12N7O4P2Ru

DETAILS

Sigma Aldrich - 96631

Application
Activated ester of ruthenium complex for acylation of amino acid side chain amines.
Features and Benefits
This dye has a long fluorescence lifetime (near 500 nanoseconds) with high photostability, good water solubility, a lack of dye-dye interactions and large Stokes′ shifts.