N1⁵,N3⁵,N5⁵,N7⁵-tetrakis(4-aminophenyl)-12,32,52,72-tetrapropoxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetracarboxamide | 956313-83-0

• 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: N1⁵,N3⁵,N5⁵,N7⁵-tetrakis(4-aminophenyl)-12,32,52,72-tetrapropoxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetracarboxamide
• CAS: 956313-83-0
• 化学式: C₆₈H₇₂N₈O₈
• 分子量: 1129.37
• InChiKey: BLTUMSBDDNICGR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.86
• 重原子数：
  84.0
• 可旋转键数：
  20.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  257.4
• 氢给体数：
  8.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  N1⁵,N3⁵,N5⁵,N7⁵-tetrakis(4-aminophenyl)-12,32,52,72-tetrapropoxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetracarboxamide 、 三苯基乙酰氯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 1.5h， 以0.044 g的产率得到25,26,27,28-tetrapropoxy-5-N,11-N,17-N,23-N-tetrakis[4-[(2,2,2-triphenylacetyl)amino]phenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboximidic acid
  参考文献：
  名称：

  Aramidocalix[4]arenes as new anion receptors

  摘要：

  Calix[4]arenes bearing aromatic amide (aramid) moieties at the upper rim display interesting recognition properties toward anions and in particular versus planar trigonal nitrate and Y-shaped benzoate. Molecular modeling and DFT calculations indicate that the high affinity displayed by aramidocalix[4]arenes 3 and 4 for nitrate anion is likely due to the planar arrangement of the NH groups, which form an unusual six-hydrogen-bond scheme with nitrate anion. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2007.09.046
• 作为产物：
  描述：

  5-N,11-N,17-N,23-N-tetrakis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboximidic acid 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以95%的产率得到N1⁵,N3⁵,N5⁵,N7⁵-tetrakis(4-aminophenyl)-12,32,52,72-tetrapropoxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetracarboxamide
  参考文献：
  名称：

  Aramidocalix[4]arenes as new anion receptors

  摘要：

  Calix[4]arenes bearing aromatic amide (aramid) moieties at the upper rim display interesting recognition properties toward anions and in particular versus planar trigonal nitrate and Y-shaped benzoate. Molecular modeling and DFT calculations indicate that the high affinity displayed by aramidocalix[4]arenes 3 and 4 for nitrate anion is likely due to the planar arrangement of the NH groups, which form an unusual six-hydrogen-bond scheme with nitrate anion. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2007.09.046