5,17-diamino-11,23-di-tert-butyl-25,27-dipropoxy-26,28-dihydroxycalix[4]arene

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5,17-diamino-11,23-di-tert-butyl-25,27-dipropoxy-26,28-dihydroxycalix[4]arene
• 英文别名: 11,23-Diamino-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol；11,23-diamino-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol
• 化学式: C₄₂H₅₄N₂O₄
• 分子量: 650.902
• InChiKey: UQLYSVXBNOBNGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.7
• 重原子数：
  48
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  111
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5,17-diamino-11,23-di-tert-butyl-25,27-dipropoxy-26,28-dihydroxycalix[4]arene 在 copper dichloride 作用下， 以 丙酮 、 苯 为溶剂， 反应 17.0h， 生成 11,23-di-tert-butyl-25,27-dipropoxycalix[4]arene-5,17,26,28-tetraone
  参考文献：
  名称：

  杂芳基亚胺取代杯[4]芳烃中的超分子相互作用：环状十二核钯聚集体的形成

  摘要：

  摘要 合成了两种新的杯[4]芳烃衍生物，其上缘带有 2-噻吩基 (Thicalix) 或 2-吡啶基 (Pycalix) 席夫碱取代基，并通过 IR、NMR、MS 和单晶 X 射线衍射表征技术。结果表明，Thicalix 与铜（II）和钯（II）离子的相互作用伴随着偶氮甲碱键的水解，随后氨基酚片段氧化为二醌二醌，而四氯钯酸钾（II）与 Pycalix 的反应导致形成具有 1:2 杯 [4] 芳烃 / Pd(II) 比率的金属复合物。Thicalix ( 1 )、配合物[(PdCl 2 ) 2 (Pycalix)] ( 2 )和D​​iquin ( 3 )的单晶X射线衍射分析) 揭示所有化合物都形成分子晶体，这是由于涉及 C − H···O、C − H···Cl 和 C − H···π 接触的众多超分子相互作用。对于1和3，这种相互作用导致二聚体的形成，而在2中，形成由六个杯 [4] 芳烃部分组成的十二核钯聚集体。

  DOI：

  10.1080/10610278.2021.1944632

文献信息

• Synthesis, fluorescent properties and aggregation of 2,3-dihydroisoindolenylcalix[4]arenes
  作者：R. V. Rodik、V. Yu. Malytskyi、V. S. Starova、T. V. Yegorova、A. I. Kysil、O. A. Zaporozhets、Z. V. Voitenko、V. I. Kalchenko

  DOI：10.1007/s10847-012-0252-3

  日期：2013.12

  New derivatives of calix[4]arenes, containing two isoindole fragments in distal positions of the macrocycle upper rim were synthesized. According to NMR and molecular modeling data, the obtained calixarenes exist in “flattened cone” conformation with inclination angles of benzene rings to the macrocycle plane equal to 133–140° and 92–100°. Fluorometric studies showed the presence of self-aggregation of isoindolenylcalixarenes in acetone solutions starting from micromolar concentrations.

  合成了新的卡立克[4]芳烃衍生物，这些衍生物在大环的上缘远端位置包含两个异吲哚片段。根据核磁共振（NMR）和分子模拟数据，所获得的卡立克芳烃以“扁平锥”构象存在，苯环与大环平面对角度分别为133–140°和92–100°。荧光研究表明，在微摩尔浓度开始的丙酮溶液中存在异吲哚基卡立克芳烃的自聚集现象。
• Tetrazolecalix[4]arenes as new ligands for palladium(II)
  作者：Vyacheslav Boyko、Roman Rodik、Oksana Danylyuk、Lyudmila Tsymbal、Yaroslav Lampeka、Kinga Suwinska、Janusz Lipkowski、Vitaly Kalchenko

  DOI：10.1016/j.tet.2005.09.107

  日期：2005.12

  The synthesis of new calix[4]arenes bearing two or four tetrazole liganting groups at the upper rim is decribed. The structures of tetrakis-tetrazolecalix[4]arene and its palladium dichloride (2:2) complex are examined by X-ray crystallography.

  描述了在上边缘带有两个或四个四唑连接基团的新杯[4]芳烃的合成。通过X射线晶体学检查四-四唑杯[4]芳烃及其二氯化钯（2：2）配合物的结构。
• Calix[4]arenesulfonylamidines. Synthesis, structure and influence on Mg2+, ATP-dependent calcium pumps
  作者：Roman Rodik、Vyacheslav Boiko、Oksana Danylyuk、Kinga Suwinska、Ivan Tsymbal、Natalya Slinchenko、Lidiya Babich、Sergiy Shlykov、Sergiy Kosterin、Janusz Lipkowski、Vitaly Kalchenko

  DOI：10.1016/j.tetlet.2005.07.069

  日期：2005.10

  Calix[4]arenes, functionalized at the wide rim with two or four N-2-sulfonylamidine groups were prepared. In the crystalline state, the bowl shaped calix [4]arene-bis-N-sulfonyltrifluoromethylacetamidine 3b is associated through intermolecular hydrogen bonds, (NHO)-O-...=S, while the phenyl rings of the Ph-SO2-fragments are hosted in the cavities of the nearby molecules of 3b. Calixarene 4b influences Ca2+ transport in Mg2+, ATP-dependent calcium pumps. (c) 2005 Elsevier Ltd. All rights reserved.
• Calix[4]arenequinazolinones. Synthesis and structure
  作者：R. Rodik、A.B. Rozhenko、V. Boyko、V.V. Pirozhenko、O. Danylyuk、K. Suwinska、J. Lipkowski、V. Kalchenko

  DOI：10.1016/j.tet.2007.08.047

  日期：2007.11

  The synthesis of calix[4]arenes bearing two quinazolin-4-ones group at the upper rim is decribed. H-1 NMR spectra and quantum chemical calculations make it possible to suggest that calix[4]arenequinazolinones form three rotamers in solutions at room temperature, due to the restricted rotation of the quinazolinone fragments. The X-ray structure investigation indicates that quinazolin-4-onecalix[4]arene exists in the crystal state as the methanol 1: 1 inclusion complex. (C) 2007 Elsevier Ltd. All rights reserved.