N,N',N'',N'''-(12,32,52,72-tetrakis(pentyloxy)-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetrayl)tetrakis(4-nitro-1H-pyrrole-2-carboxamide) | 1186425-44-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N,N',N'',N'''-(12,32,52,72-tetrakis(pentyloxy)-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetrayl)tetrakis(4-nitro-1H-pyrrole-2-carboxamide)
• CAS: 1186425-44-4
• 化学式: C₆₈H₇₆N₁₂O₁₆
• 分子量: 1317.42
• InChiKey: QZZQDVDNXSQTAD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.59
• 重原子数：
  96.0
• 可旋转键数：
  32.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  389.04
• 氢给体数：
  8.0
• 氢受体数：
  16.0

反应信息

• 作为产物：
  描述：

  4-硝基-1H-吡咯-2-甲酰氯 、 5,11,17,23-tetraamino-25,26,27,28-tetrapentoxy-calix<4>arene 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以50%的产率得到N,N',N'',N'''-(12,32,52,72-tetrakis(pentyloxy)-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetrayl)tetrakis(4-nitro-1H-pyrrole-2-carboxamide)
  参考文献：
  名称：

  Pyrrolamidocalix[4]arenes: new receptors for anion recognition

  摘要：

  Pyrrolamidocalix[4]arenes 1-4, members of a new class of anion receptors bearing pyrrolic units at the upper rim of calix[4]arene macrocycle, have been readily synthesized in good yields. Derivatives 1 and 3, with unsubstituted pyrrole units, Show a good selectivity for H2PO4 over F and AcO-, while the presence of electron-withdrawing NO2 substituents in 2 and 4 inverts the selectivity favoring more basic AcO- and F-. In addition, it is demonstrated that the flexibility of calix[4]arene skeleton, present in 1 but absent in 3, is very important in the fitting process that leads the amidopyrrole moieties to wrap the tetrahedral H2PO4- guest. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.06.110