16,22,28,34,40,71-Hexatert-butyl-75,76,78-trimethoxy-12,44,62-trioxa-1,4,52,64,67,77-hexazatridecacyclo[28.24.9.714,42.24,52.16,10.120,24.132,36.146,50.156,60.013,18.026,63.038,43.169,73]octaheptaconta-6(77),7,9,13,15,17,20(76),21,23,26,28,30(63),32,34,36(75),38,40,42,46,48,50(67),56(64),57,59,69(78),70,72-heptacosaene | 1338642-66-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 16,22,28,34,40,71-Hexatert-butyl-75,76,78-trimethoxy-12,44,62-trioxa-1,4,52,64,67,77-hexazatridecacyclo[28.24.9.714,42.24,52.16,10.120,24.132,36.146,50.156,60.013,18.026,63.038,43.169,73]octaheptaconta-6(77),7,9,13,15,17,20(76),21,23,26,28,30(63),32,34,36(75),38,40,42,46,48,50(67),56(64),57,59,69(78),70,72-heptacosaene
• 英文别名: 16,22,28,34,40,71-hexatert-butyl-75,76,78-trimethoxy-12,44,62-trioxa-1,4,52,64,67,77-hexazatridecacyclo[28.24.9.714,42.24,52.16,10.120,24.132,36.146,50.156,60.013,18.026,63.038,43.169,73]octaheptaconta-6(77),7,9,13,15,17,20(76),21,23,26,28,30(63),32,34,36(75),38,40,42,46,48,50(67),56(64),57,59,69(78),70,72-heptacosaene
• CAS: 1338642-66-2
• 化学式: C₉₆H₁₂₀N₆O₆
• 分子量: 1454.05
• InChiKey: DZGXPVATZIUFSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.7
• 重原子数：
  108
• 可旋转键数：
  9
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  104
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  5,11,17,23,29,35-hexa-tert-butyl-37,39,41-trimethoxy-38,40,42-tris-[(6-bromomethyl-2-pyridyl)methoxy]calix[6]arene 、 1,4,7-三氮杂环壬烷 在 sodium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 36.0h， 以53%的产率得到16,22,28,34,40,71-Hexatert-butyl-75,76,78-trimethoxy-12,44,62-trioxa-1,4,52,64,67,77-hexazatridecacyclo[28.24.9.714,42.24,52.16,10.120,24.132,36.146,50.156,60.013,18.026,63.038,43.169,73]octaheptaconta-6(77),7,9,13,15,17,20(76),21,23,26,28,30(63),32,34,36(75),38,40,42,46,48,50(67),56(64),57,59,69(78),70,72-heptacosaene
  参考文献：
  名称：

  Synthesis of “Two-Story” Calix[6]aza-Cryptands

  摘要：

  The first four members of a new family of C-3v-symmetrical "two-story" calix[6]aza-cryptands have been synthesized. These large funnel shaped aza-ligands are formed through introduction of three aromatic arms as spacers onto the small rim of a callx[6]arene and subsequently capped with the tripodal aza caps tacn [1,3,5-triazacyclononane] or tren [tris(aminoethyl)amine]. A key feature for an efficient final 1:1 macrocyclization appears to be an adequate geometrical fit between the extended calixarene scaffold and the aza caps.

  DOI：

  10.1021/ol202380q

文献信息

• Synthesis of “Two-Story” Calix[6]aza-Cryptands
  作者：Xianshun Zeng、Claudia Bornholdt、Diana Over、Olivia Reinaud

  DOI：10.1021/ol202380q

  日期：2011.10.21

  The first four members of a new family of C-3v-symmetrical "two-story" calix[6]aza-cryptands have been synthesized. These large funnel shaped aza-ligands are formed through introduction of three aromatic arms as spacers onto the small rim of a callx[6]arene and subsequently capped with the tripodal aza caps tacn [1,3,5-triazacyclononane] or tren [tris(aminoethyl)amine]. A key feature for an efficient final 1:1 macrocyclization appears to be an adequate geometrical fit between the extended calixarene scaffold and the aza caps.