4,4'-bis[5-(N-[2-(3β-cholest-5-en-3-ylcarbamate-N-yl)ethyl]aminocarbonyl)]-2,2'-bipyridine | 735271-00-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 4,4'-bis[5-(N-[2-(3β-cholest-5-en-3-ylcarbamate-N-yl)ethyl]aminocarbonyl)]-2,2'-bipyridine
• CAS: 735271-00-8
• 化学式: C₇₂H₁₀₈N₆O₆
• 分子量: 1153.69
• InChiKey: IHARCVWTQIPVAG-QBTTXVHISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.88
• 重原子数：
  84.0
• 可旋转键数：
  21.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  160.64
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  硫氰酸铵 、 [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂ 、 2,2'-联吡啶-4,4'-二甲酸 、 4,4'-bis[5-(N-[2-(3β-cholest-5-en-3-ylcarbamate-N-yl)ethyl]aminocarbonyl)]-2,2'-bipyridine 以 N,N-二甲基甲酰胺 为溶剂， 生成 [Ru(4,4'-(COOH)2C10H3N2))(4,4'-bis(5-(N-[2-(3β-cholest-5-en-3-ylcarbamate-N-yl)ethyl)aminocarbonyl))-2,2'-bipyridine)(NCS)2]
  参考文献：
  名称：

  Amphiphilic Ruthenium Sensitizers and Their Applications in Dye-Sensitized Solar Cells

  摘要：

  Amphiphilic ligands 4,4'-bis(1-adamantyl-aminocarbonyl)-2,2'-bipyridine (L-1), 4,4'-bis{5- N-[2-(3beta-cholest-5-en-3ylcarbamate-N-yl)-ethyl]aminocarbonyl}-2,2'-bipyridine (L-2), 4,4'-bis{5-{N-[2-(3beta-cholest-5-en-3-ylcarbamate-N-yl)-propyl]aminocarbonyl}}-2,2'-bipyridine (L-3), and 4,4'-bis(dodecan-12-ol)-2,2'-bipyridine (L-4) and their heteroleptic ruthenium(II) complexes of the type [Ru(II)LL1(NCS)(2)] (5), [Ru(II)LL3(NCS)(2)] (6), [Ru(II)LL3(NCS)(2)] (7), and [Ru(II)-LL4 (NCS)(2)] (8) (where L = 4,4'-bis(carboxylic acid)-2,2'-bipyridine) have been synthesized starting from dichloro-(p-cymene)ruthenium(II) dimer. All the ligands and the complexes were characterized by analytical, spectroscopic, and electrochemical techniques. The performance of these complexes as charge-transfer photosensitizers in nanocrystalline TiO2-based solar cells was studied. When complexes 5-8 anchored onto a 12 + 4 mum thick nanocrystalline TiO2 films, very efficient sensitization was achieved (85 +/- 5% incident photon-to-current efficiencies in the visible region, using an electrolyte consisting of 0.6 M butylmethylimidazolium iodide, 0.05 M I-2, 0.1 M Lil, and 0.5 M tett-butyl pyridine in 1:1 acetonitrile + valeronitrile). Under standard AM 1.5 sunlight, the complex 8 yielded a short-circuit photocurrent density of 17 +/- 0.5 mA/cm(2), the open-circuit voltage was 720 +/- 50 mV, and the fill factor was 0.72 +/- 0.05, corresponding to an overall conversion efficiency of 8.8 +/- 0.5%.

  DOI：

  10.1021/ic049906m
• 作为产物：
  描述：

  2,2'-bipyridyl-4,4'-dicarboxylic acid chloride 、 3β-cholest-5-en-3-yl N-(2-aminoethyl)carbamate 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以41%的产率得到4,4'-bis[5-(N-[2-(3β-cholest-5-en-3-ylcarbamate-N-yl)ethyl]aminocarbonyl)]-2,2'-bipyridine
  参考文献：
  名称：

  在氧化/还原刺激下显示可逆色变和溶胶-凝胶相变行为的配位凝胶剂

  摘要：

  一种新型配位凝胶剂表现出由热和化学刺激引发的可逆色度和溶胶-凝胶相变现象。

  DOI：

  10.1021/ja048943+