diisothiocyanatoruthenium bis(tetrabutylazanium) bis(2-(4-carboxypyridin-2-yl)pyridine-4-carboxylate)

• ChemBase ID: 141686
• Molecular Formular: C58H86N8O8RuS2
• Molecular Mass: 1188.55224
• Monoisotopic Mass: 1188.50535275
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.c1cnc(cc1C(=O)O)c1cc(ccn1)C(=O)[O-].c1cnc(cc1C(=O)O)c1cc(ccn1)C(=O)[O-].C(=N[Ru]N=C=S)=S
• Canonical SMILES: [O-]C(=O)c1ccnc(c1)c1nccc(c1)C(=O)O.[O-]C(=O)c1ccnc(c1)c1nccc(c1)C(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.S=C=N[Ru]N=C=S
• InChI: InChI=1S/2C16H36N.2C12H8N2O4.2CNS.Ru/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h2*5-16H2,1-4H3;2*1-6H,(H,15,16)(H,17,18);;;/q2*+1;;;2*-1;+2/p-2
• InChIKey: MQGCPZMVNHGIPF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: diisothiocyanatoruthenium bis(tetrabutylazanium) bis(2-(4-carboxypyridin-2-yl)pyridine-4-carboxylate)
• IUPAC Traditional name: diisothiocyanatoruthenium bis(tetrabutylammonium) bis(2-(4-carboxypyridin-2-yl)pyridine-4-carboxylate)
• Synonyms: N-719 dye; Di-tetrabutylammonium cis-bis(isothiocyanato)bis(2,2′-bipyridyl-4,4′-dicarboxylato)ruthenium(II); N-719 染料; 二-四丁铵顺式-双(异硫氰基)双(2,2′-联吡啶-4,4′-二羧基)钌(II)

Database IDs

• CAS Number: 207347-46-4
• MDL Number: MFCD11042475
• PubChem SID: 162235920
• PubChem CID: 71310680

CALCULATED PROPERTIES

• Acid pKa: 3.287715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.543845
• LogD (pH = 7.4): -5.4230647
• Log P: 1.2719928
• Molar Refractivity: 71.4859 cm^3
• Polarizability: 24.08094 Å^3
• Polar Surface Area: 103.21 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 250-260 °C
• Absorption Wavelength: λ: 313 nm Amax; λ: 393 nm Amax; λ: 534 nm Amax

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42/43
• Safety Statements: 22-36/37-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H334
• GHS Precautionary statements: P261-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95% (NMR)
• Compostion: Dye content, ≥90% HPLC
• Empirical Formula (Hill Notation): C58H86N8O8RuS2

DETAILS

Sigma Aldrich - 703214

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
High-performance ruthenium-based dye used in dye-sensitized solar cells (DSCs). N-719 is a modification of the N-3 dye which can result in increased cell voltage.
Packaging
250 mg in glass bottle
Legal Information
Product of Dyesol® exclusive supplier of Sun2 products under license from EPFL.
Dyesol is a registered trademark of Dyesol Ltd.
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