bis(2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid); diisothiocyanatoruthenium

• ChemBase ID: 141687
• Molecular Formular: C26H16N6O8RuS2
• Molecular Mass: 705.64064
• Monoisotopic Mass: 705.9514525
• SMILES: 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: OC(=O)c1ccnc(c1)c1nccc(c1)C(=O)O.OC(=O)c1ccnc(c1)c1nccc(c1)C(=O)O.S=C=N[Ru]N=C=S
• InChI: InChI=1S/2C12H8N2O4.2CNS.Ru/c2*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*1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
• InChIKey: VMISXESAJBVFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid); diisothiocyanatoruthenium
• IUPAC Traditional name: bis(2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid); diisothiocyanatoruthenium
• Synonyms: N-3 dye; cis-Bis(isothiocyanato)bis(2,2′-bipyridyl-4,4′-dicarboxylato)ruthenium(II); N-3 染料; 顺式-双(异硫氰基)双(2,2′-联吡啶基-4,4′-二羧基)钌(II)

Database IDs

• CAS Number: 141460-19-7
• MDL Number: MFCD11042213
• PubChem SID: 162235921
• PubChem CID: 10985370

CALCULATED PROPERTIES

• Acid pKa: 3.287715
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.543845
• LogD (pH = 7.4): -5.4230647
• Log P: 1.2719928
• Molar Refractivity: 60.6488 cm^3
• Polarizability: 24.174395 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Absorption Wavelength: λ: 312 nm Amax; λ: 395 nm Amax; λ: 534 nm Amax

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95% (NMR)
• Empirical Formula (Hill Notation): C26H16N6O8RuS2

DETAILS

Sigma Aldrich - 703206

Frequently Asked Questions
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Application
High-performance ruthenium-based dye used in dye-sensitized solar cells (DSCs).
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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