6-(2-Ethylhexyl)-13-[2-[2-[2-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone | 1061678-81-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 6-(2-Ethylhexyl)-13-[2-[2-[2-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• CAS: 1061678-81-6
• 化学式: C₅₀H₅₄N₄O₁₀
• 分子量: 871.0
• InChiKey: HDRREKCQZZNRHA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  64
• 可旋转键数：
  21
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  168
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  1,8-二氨基-3,6-二氧杂辛烷 、 2-(2-ethylhexyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]-isoquinoline-6,7-dicarboxylic acid 以 N,N-二甲基乙酰胺 为溶剂， 以85 %的产率得到6-(2-Ethylhexyl)-13-[2-[2-[2-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
  参考文献：
  名称：

  柔性与刚性：构象约束、位阻和溶剂如何影响 π 电子贫镊型宿主和 π 电子富客体之间的结合

  摘要：

  在这项工作中，我们研究了镊子受体的不同特定结构成分如何影响它们的结合。合成了一个镊子受体库，每个受体包含两个 π 电子贫乏的受体残基，并且因连接单元的性质而异。每个镊子都与富含 π 电子的残基芘形成超分子复合物，这通过 UV/Vis 和1 H NMR 光谱研究得到证实。接头的性质对结合常数有不同的影响。

  DOI：

  10.1002/ejoc.202201321

文献信息

• Design, synthesis and computational modelling of aromatic tweezer-molecules as models for chain-folding polymer blends
  作者：Barnaby W. Greenland、Stefano Burattini、Wayne Hayes、Howard M. Colquhoun

  DOI：10.1016/j.tet.2008.05.077

  日期：2008.9

  Novel 'tweezer-type' complexes that exploit the interactions between pi-electron-rich pyrenyl groups and pi-electron deficient diimide units have been designed and synthesised. The component molecules leading to complex formation were accessed readily from commercially available starting materials through short and efficient syntheses. Analysis of the resulting complexes, using the visible charge-transfer band, revealed association constants that increased sequentially from 130 to 11,000 M(-1) as increasing numbers of pi-pi-stacking interactions were introduced into the systems. Computational modelling was used to analyse the structures of these complexes, revealing low-energy chain-folded conformations for both components, which readily allow close, multiple pi-pi-stacking and hydrogen bonding to be achieved. In this paper, we give details of our initial studies of these complexes and outline how their behaviour could provide a basis for designing self-healing polymer blends for use in adaptive coating systems. (C) 2008 Elsevier Ltd. All rights reserved.