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

• ChemBase ID: 141688
• Molecular Formular: C42H52N6O4RuS2
• Molecular Mass: 870.10008
• Monoisotopic Mass: 870.25349517
• SMILES: CCCCCCCCCc1ccnc(c1)c1cc(ccn1)CCCCCCCCC.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.CCCCCCCCCc1ccnc(c1)c1nccc(c1)CCCCCCCCC.S=C=N[Ru]N=C=S
• InChI: InChI=1S/C28H44N2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h19-24H,3-18H2,1-2H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
• InChIKey: LALSZYPVVQFXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid; 4-nonyl-2-(4-nonylpyridin-2-yl)pyridine; diisothiocyanatoruthenium
• IUPAC Traditional name: 2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid; 4-nonyl-2-(4-nonylpyridin-2-yl)pyridine; diisothiocyanatoruthenium
• Synonyms: Z-907 dye; cis-Bis(isothiocyanato)(2,2′-bipyridyl-4,4′-dicarboxylato)(4,4′-di-nonyl-2′-bipyridyl)ruthenium(II); Z-907 染料; 顺式-双(异硫氰基)(2,2′-联吡啶基-4,4′-二羧基)(4,4′-二-壬基-2′-联吡啶基)钌(II)

Database IDs

• CAS Number: 502693-09-6
• MDL Number: MFCD12546029
• PubChem SID: 162235922
• PubChem CID: 71310681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.085195
• LogD (pH = 7.4): 10.096621
• Log P: 10.096768
• Molar Refractivity: 129.8348 cm^3
• Polarizability: 52.652874 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 196 °C
• Absorption Wavelength: λ: 295 nm Amax; λ: 314 nm Amax; λ: 531 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)
• Compostion: Dye content, ≥90%
• Empirical Formula (Hill Notation): C42H52N6O4RuS2

DETAILS

Sigma Aldrich - 703168

Frequently Asked Questions
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Application
High-performance ruthenium-based dye used in dye-sensitized solar cells (DSCs) for the sensitization of Titania. Hydrophobic character due to the presence of C9 alkyl chains.
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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