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

• ChemBase编号: 141688
• 分子式: C42H52N6O4RuS2
• 平均质量: 870.10008
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid; 4-nonyl-2-(4-nonylpyridin-2-yl)pyridine; diisothiocyanatoruthenium
• IUPAC传统名: 2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid; 4-nonyl-2-(4-nonylpyridin-2-yl)pyridine; diisothiocyanatoruthenium
• 别名: 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); Z-907 dye; cis-Bis(isothiocyanato)(2,2′-bipyridyl-4,4′-dicarboxylato)(4,4′-di-nonyl-2′-bipyridyl)ruthenium(II)

登记号

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 10.085195
• LogD (pH = 7.4): 10.096621
• Log P: 10.096768
• 摩尔折射率: 129.8348 cm^3
• 极化性: 52.652874 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 196 °C
• 紫外吸收波长: λ: 295 nm Amax; λ: 314 nm Amax; λ: 531 nm Amax

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38-43
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H317-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95% (NMR)
• 主要成分: Dye content, ≥90%
• Empirical Formula (Hill Notation): C42H52N6O4RuS2

详细说明

Sigma Aldrich - 703168

Frequently Asked Questions
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Application
用于染料敏化太阳能电池 (DSC) 二氧化钛敏化的高性能钌基染料。其疏水性源于 C9 烷基链。
包装
250 mg in glass bottle
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