34,40,46,51-Tetratert-butyl-3,11,22,30-tetraoxa-6,7,8,25,26,27-hexazadecacyclo[30.15.7.15,8.125,28.138,42.149,53.02,44.012,21.014,19.031,36]octapentaconta-1,5(58),6,12,14,16,18,20,26,28(57),31,33,35,38(56),39,41,44,46,49,51,53(55)-henicosaene-55,56-diol | 1384213-63-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 34,40,46,51-Tetratert-butyl-3,11,22,30-tetraoxa-6,7,8,25,26,27-hexazadecacyclo[30.15.7.15,8.125,28.138,42.149,53.02,44.012,21.014,19.031,36]octapentaconta-1,5(58),6,12,14,16,18,20,26,28(57),31,33,35,38(56),39,41,44,46,49,51,53(55)-henicosaene-55,56-diol
• CAS: 1384213-63-1
• 化学式: C₆₄H₇₄N₆O₆
• 分子量: 1023.33
• InChiKey: LGGFNTVIHMKBPN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.7
• 重原子数：
  76
• 可旋转键数：
  4
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  139
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  34,40,46,51-Tetratert-butyl-3,11,22,30-tetraoxa-6,7,8,25,26,27-hexazadecacyclo[30.15.7.15,8.125,28.138,42.149,53.02,44.012,21.014,19.031,36]octapentaconta-1,5(58),6,12,14,16,18,20,26,28(57),31,33,35,38(56),39,41,44,46,49,51,53(55)-henicosaene-55,56-diol 、 2-硝基苯胺 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Sensitive fluorescence sensor for nitroaniline isomers based on calix[4]arene bearing naphthyl groups

  摘要：

  Novel naphthyl-modified calix[4]arene was synthesized by click chemistry, and exhibited high affinity and selectivity for p-nitroaniline by the fluorescence spectroscopy. However, the sensitivity toward other anilines 3a-e are negligible. The H-1 NMR, H-1 NOESY, MALDI-TOF mass spectroscopy and computational calculations revealed the formation of host-guest complex driven by H-bonding and hydrophobic interactions. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.04.076
• 作为产物：
  描述：

  2,3-双(2-叠氮基乙氧基)萘 、 5,11,17,23-tetra-tert-butyl-25,27-dihydroxy-26,28-dipropargylcalix[4]arene 在 copper(l) iodide 、 N,N-二异丙基乙胺 作用下， 以 甲苯 为溶剂， 反应 12.0h， 以50%的产率得到34,40,46,51-Tetratert-butyl-3,11,22,30-tetraoxa-6,7,8,25,26,27-hexazadecacyclo[30.15.7.15,8.125,28.138,42.149,53.02,44.012,21.014,19.031,36]octapentaconta-1,5(58),6,12,14,16,18,20,26,28(57),31,33,35,38(56),39,41,44,46,49,51,53(55)-henicosaene-55,56-diol
  参考文献：
  名称：

  Sensitive fluorescence sensor for nitroaniline isomers based on calix[4]arene bearing naphthyl groups

  摘要：

  Novel naphthyl-modified calix[4]arene was synthesized by click chemistry, and exhibited high affinity and selectivity for p-nitroaniline by the fluorescence spectroscopy. However, the sensitivity toward other anilines 3a-e are negligible. The H-1 NMR, H-1 NOESY, MALDI-TOF mass spectroscopy and computational calculations revealed the formation of host-guest complex driven by H-bonding and hydrophobic interactions. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.04.076