N6,N12-bis(4-nitrophenyl)-9-(2-(3-(4-nitrophenyl)ureido)ethyl)-8,9,10,11,19,20,22,23-octahydro-5H-dibenzo[h,s][1,4,7]trioxa[11,14,17]triazacycloicosine-6,12(7H,13H)-dicarboxamide | 1258542-44-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N6,N12-bis(4-nitrophenyl)-9-(2-(3-(4-nitrophenyl)ureido)ethyl)-8,9,10,11,19,20,22,23-octahydro-5H-dibenzo[h,s][1,4,7]trioxa[11,14,17]triazacycloicosine-6,12(7H,13H)-dicarboxamide
• CAS: 1258542-44-7
• 化学式: C₄₅H₄₈N₁₀O₁₂
• 分子量: 920.936
• InChiKey: OMASDJYHWCWDNO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.09
• 重原子数：
  67.0
• 可旋转键数：
  9.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  266.16
• 氢给体数：
  4.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  N6,N12-bis(4-nitrophenyl)-9-(2-(3-(4-nitrophenyl)ureido)ethyl)-8,9,10,11,19,20,22,23-octahydro-5H-dibenzo[h,s][1,4,7]trioxa[11,14,17]triazacycloicosine-6,12(7H,13H)-dicarboxamide 、 四丁基氟化铵 以 二甲基亚砜 为溶剂， 生成 C₁₆H₃₆N⁽¹⁺⁾*C₄₅H₄₈N₁₀O₁₂*F^(1-)
  参考文献：
  名称：

  Anion sensing properties of new colorimetric chemosensors based on macrocyclic ligands bearing three nitrophenylurea groups

  摘要：

  Two new colorimetric ligands (1-2) based on macrocyclic structures linked to three nitrophenylurea groups were synthesized in good yields and their responses toward anions were studied Anions with different shape such as of fluoride chloride bromide iodide hydroxide nitrate perclhorate cyanide or dihydrogen phosphate in DMSO solution were added and only fluoride hydroxide cyanide and dihydrogen phosphate enhances pi delocalization and shifts the pi-pi transition in both ligands leading to the generation of a pleasant orange color The result is a balance between the acidity of the nitrophenylurea-NH donors modulated by the basic character of the anions Stability constants for both receptors and the anions fluoride hydroxide cyanide and dihydrogen phosphate were determined spectrophotometrically using the program HYSPEC H-1 NMR titrations experiments with fluoride were carried out (C) 2010 Elsevier Ltd All rights reserved

  DOI：

  10.1016/j.tet.2010.09.054
• 作为产物：
  描述：

  1,5-bis(benzaldehydeoxy)-3-oxopentane 在 sodium tetrahydroborate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 N6,N12-bis(4-nitrophenyl)-9-(2-(3-(4-nitrophenyl)ureido)ethyl)-8,9,10,11,19,20,22,23-octahydro-5H-dibenzo[h,s][1,4,7]trioxa[11,14,17]triazacycloicosine-6,12(7H,13H)-dicarboxamide
  参考文献：
  名称：

  Novel emissive phenylurea-based macrocyclic chemosensor: Synthesis, fluorescent and complexation studies

  摘要：

  A new emissive macrocycle ligand bearing three phenylurea groups (L-1) has been synthesized and fully characterised. Several mononuclear complexes with nitrate, perchlorate and tetrafluoroborate salts of transition and post-transition metals (Cu2+, Ni2+, Co2+, Zn2+ and Cd2+) were synthesized and characterized. For comparative purposes, the coordination ability of two nonfluorescent macrocyclic ligands (L-2 and L-3) containing three nitrophenylurea pendant-arms towards the same metal ions were studied. The interaction with transition and post-transition metal ions, and anions was explored in solution by UV-Vis and emission spectroscopy with ligand L-1. All new compounds were characterised by microanalysis, IR, UV-Vis and fluorescence emission, FAB and ESI mass spectrometry and conductivity measurements. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.05.031