| 1372853-44-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• CAS: 1372853-44-5
• 化学式: C₇₈H₈₁N₇O₁₂
• 分子量: 1308.54
• InChiKey: RLSYMFYBJLIXNW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.94
• 重原子数：
  97.0
• 可旋转键数：
  6.0
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  226.71
• 氢给体数：
  0.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  在 sodium dithionite 、 sodium hexaflorophosphate 作用下， 以 乙醇 、 水 为溶剂， 以98%的产率得到
  参考文献：
  名称：

  Synthesis and Studies of a Water-Soluble and Air-Stable Cu^I/Cu^II Open-Shell Funnel Complex

  摘要：

  The derivatization of the large rim of a TMPA-capped calix[6]arene (TMPA = tris(2-pyridylmethyl)amine) with three trimethylammonium groups enables the water-solubilization of two air-stable Cu(I)/Cu(II) complexes. These two complexes present a vacant coordination site shielded from the aqueous environment by the calixarene core. The spectroscopic and electrochemical data recorded in pure water indicate that the host guest properties of the funnel complex are retained in both oxidation states of the copper cation.

  DOI：

  10.1021/ol3007875
• 作为产物：
  描述：

  calix[6]tris(2-pyridylmethyl)amine 在 硝酸 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 反应 20.0h， 以95%的产率得到
  参考文献：
  名称：

  Synthesis and Studies of a Water-Soluble and Air-Stable Cu^I/Cu^II Open-Shell Funnel Complex

  摘要：

  The derivatization of the large rim of a TMPA-capped calix[6]arene (TMPA = tris(2-pyridylmethyl)amine) with three trimethylammonium groups enables the water-solubilization of two air-stable Cu(I)/Cu(II) complexes. These two complexes present a vacant coordination site shielded from the aqueous environment by the calixarene core. The spectroscopic and electrochemical data recorded in pure water indicate that the host guest properties of the funnel complex are retained in both oxidation states of the copper cation.

  DOI：

  10.1021/ol3007875

文献信息

• <i>Ipso</i>-Nitration of Calix[6]azacryptands: Intriguing Effect of the Small Rim Capping Pattern on the Large Rim Substitution Selectivity
  作者：Manuel Lejeune、Jean-François Picron、Alice Mattiuzzi、Angélique Lascaux、Stéphane De Cesco、Andrea Brugnara、Gregory Thiabaud、Ulrich Darbost、David Coquière、Benoit Colasson、Olivia Reinaud、Ivan Jabin

  DOI：10.1021/jo300179h

  日期：2012.4.20

  The ipso-nitration of calix[6]arene-based molecular receptors is a important synthetic pathway for the elaboration of more sophisticated systems. This reaction has been studied for a variety of capped calixarenes, and a general trend for the regioselective nitration of three aromatic units out of six in moderate to high yield has been observed. This selectivity is, in part, attributed to the electronic connection between the protonated cap at the small rim and the reactive sites at the large rim. In addition, this work highlights the fact that subtle conformational properties can drastically influence the outcome of this reaction.