2-(2-ethylhexyl)-7-(2-(2-(2-(tritylamino)ethoxy)ethoxy)ethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone | 1061678-89-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: 2-(2-ethylhexyl)-7-(2-(2-(2-(tritylamino)ethoxy)ethoxy)ethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
• CAS: 1061678-89-4
• 化学式: C₄₇H₄₉N₃O₆
• 分子量: 751.923
• InChiKey: OGZYMZQCUIEMEW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.86
• 重原子数：
  56.0
• 可旋转键数：
  19.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  105.25
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2-(2-ethylhexyl)-7-(2-(2-(2-(tritylamino)ethoxy)ethoxy)ethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以90%的产率得到6-[2-[2-(2-Aminoethoxy)ethoxy]ethyl]-13-(2-ethylhexyl)-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：

  Design, synthesis and computational modelling of aromatic tweezer-molecules as models for chain-folding polymer blends

  摘要：

  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.

  DOI：

  10.1016/j.tet.2008.05.077
• 作为产物：
  描述：

  2-{2-[2-(tritylamino)-ethoxy]-ethoxy}-ethylamine 、 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 、 甲苯 为溶剂， 反应 16.0h， 以85%的产率得到2-(2-ethylhexyl)-7-(2-(2-(2-(tritylamino)ethoxy)ethoxy)ethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
  参考文献：
  名称：

  Design, synthesis and computational modelling of aromatic tweezer-molecules as models for chain-folding polymer blends

  摘要：

  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.

  DOI：

  10.1016/j.tet.2008.05.077