2,16,18,32,45,47-Hexamethyl-5,13,21,29,34,42-hexazaheptacyclo[15.15.11.13,31.17,11.115,19.123,27.136,40]octatetraconta-1(32),2,7(48),8,10,15,17,19(47),23,25,27(46),31(45),36(44),37,39-pentadecaene | 1087083-73-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2,16,18,32,45,47-Hexamethyl-5,13,21,29,34,42-hexazaheptacyclo[15.15.11.13,31.17,11.115,19.123,27.136,40]octatetraconta-1(32),2,7(48),8,10,15,17,19(47),23,25,27(46),31(45),36(44),37,39-pentadecaene
• CAS: 1087083-73-5
• 化学式: C₄₈H₆₀N₆
• 分子量: 721.045
• InChiKey: MXOZFGAKTZYXMU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  54
• 可旋转键数：
  0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  72.2
• 氢给体数：
  6
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2,16,18,32,45,47-Hexamethyl-5,13,21,29,34,42-hexazaheptacyclo[15.15.11.13,31.17,11.115,19.123,27.136,40]octatetraconta-1(32),2,7(48),8,10,15,17,19(47),23,25,27(46),31(45),36(44),37,39-pentadecaene 在 盐酸 作用下， 以 水 、 丙酮 为溶剂， 以75%的产率得到
  参考文献：
  名称：

  A New Hexaaza Bicyclic Cyclophane with Dual Binding Sites

  摘要：

  A new C-3-symmetric drum-shaped homoditopic haxaamino bicyclic cyclophane and its hexachloride and hexaiodide complexes have been synthesized and characterized and dual recognition of guests has been demonstrated. Single-crystal X-ray analysis illustrates that bicyclic cyclophane has a cavity and side pockets for acetone molecules. The hexaprotonated state of this bicycle shows encapsulation of an iodide inside its cavity, and in hexachloride complex, chloride is recognized as Cl-center dot center dot center dot H2O in each of the three side pockets which are in extensive hydrogen bonding interactions with the water and chlorides. H-1 NMR experiments have also been carried out on hexatosylated cyclophane with the halides to study solution state binding.

  DOI：

  10.1021/jo801762b
• 作为产物：
  描述：

  在 sodium tetrahydroborate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 2,16,18,32,45,47-Hexamethyl-5,13,21,29,34,42-hexazaheptacyclo[15.15.11.13,31.17,11.115,19.123,27.136,40]octatetraconta-1(32),2,7(48),8,10,15,17,19(47),23,25,27(46),31(45),36(44),37,39-pentadecaene
  参考文献：
  名称：

  Synthesis and characterization of hexasubstituted azacryptands

  摘要：

  Using an imine condensation strategy, hexaazacryptands were prepared from an aromatic triamine and various dialdehydes. The global shape of these cages can be modified by simple alkylation of the six nitrogen atoms. The cavity is thus elongated and rendered hydrophobic. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.10.019

文献信息

• Binding Studies on an Arene-Capped Bicyclic Cyclophane with π-Rich Neutral Guests and Anions
  作者：Sourav Chakraborty、M. Arunachalam、Purnandhu Bose、Pradyut Ghosh

  DOI：10.1021/cg400597e

  日期：2013.7.3

  Structural aspects of binding of pi-rich neutral guests with L and anions with [H6L](6+) are examined thoroughly. L forms inclusion complexes with pi-rich solvents, 2DMSO subset of L (1), 3DMF subset of L-2 (2), (DMF.benzene.DMF)subset of L-2 (3), MeCN subset of L (4), and MeCOMe subset of L (5) in dimethylsulfoxide (DMSO), dimethyl formamide (DMF), benzene/DMF, acetonitrile (MeCN), and acetone (MeCOMe) respectively. The single crystal X-ray structural analysis of complexes illustrates cavity and cleft binding of these guests via N-H center dot center dot center dot O interactions in 1, 2, 3, 5 and N-H center dot center dot center dot N interactions in 4 with the secondary nitrogen center of L and the hydrogen bonding acceptor atoms of the solvent guests. Inclusion of benzene in the side pocket is also observed in 3. Our efforts to isolate single crystals with solvents such as MeOH, EtOH, CHCl3, and CH2Cl2 are unsuccessful Single crystal X-ray diffraction study has also shown the encapsulation of nitrate in the deft of [H6L](6+) via N-H center dot center dot center dot O hydrogen bonding interactions in [H6L][NO3](6)center dot HNO3 center dot 6H(2)O (6), whereas in [H6L](2)[ClO4](12)center dot CH3OH center dot 17H(2)O (7) perchlorates are recognized in the cavity and side pockets of [H6L](6+). This receptor has previously shown encapsulation of iodide (8), and Cl-center dot center dot center dot H2O (9). A potentiometric study of L exhibits the maximum concentration of [H6L](6+) species at pH 2-3 in MeOH/H2O 1:1 (v/v) binary solvent Anion binding studies with L at pH 2.0 in MeOH/H2O 1:1 (v/v) solvent system are examined by isothermal titration calorimetric (ITC) experiments.