1,21,23,25-tetrakis(4-cyanophenyl)-7,11,15,28-tetramethyl-2,20:3,19-dimetheno-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxin

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 1,21,23,25-tetrakis(4-cyanophenyl)-7,11,15,28-tetramethyl-2,20:3,19-dimetheno-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxin
• 英文别名: 4-[29,33,37-Tris(4-cyanophenyl)-6,12,18,39-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-25-yl]benzonitrile
• 化学式: C₆₄H₄₄N₄O₈
• 分子量: 997.075
• InChiKey: HOYXHNLTXHTDMW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.1
• 重原子数：
  76
• 可旋转键数：
  4
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  169
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  溴氯甲烷 、 2,8,14,20-tetrakis(4-cyanophenyl)-5,11,17,23-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 以90%的产率得到1,21,23,25-tetrakis(4-cyanophenyl)-7,11,15,28-tetramethyl-2,20:3,19-dimetheno-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxin
  参考文献：
  名称：

  Bridging of Resorcin[4]arenes in the Chair Conformation to Cavitands Having Two Pairs of Axial and Equatorial Substituents

  摘要：

  Cavitands 18-22 were prepared in 29-90% yield by bridging of the chair-methylresorcin[4]arenes 3-7 with bromochloromethane. According to X-ray analysis of cavitand 19 and 1-D and 2-D NMR spectroscopy for 18, the cavitands possess a stereochemistry with two adjacent aryl substituents in the axial position and the two others in the equatorial position. The starting methylresorcin[4]arenes 3-7 were obtained exclusively in the chair conformation in 30-98% yield upon condensation of 2-methylresorcinol with aryl aldehydes.

  DOI：

  10.1021/jo9810258

文献信息

• A vibrational spectroscopic study of clathrates of resorcarene-based cavitands
  作者：Jörg Dormann、Andreas Ruoff、Jürgen Schatz、Oskar Middel、Willem Verboom、David N. Reinhoudt

  DOI：10.1002/poc.440

  日期：2001.10

  By comparison of the fully assigned vibrational spectra obtained for resorcarene-based cavitands 2a and 2b, their clathrates with toluene and ethanol respectively, and free guest molecules, good structural models for the clathrates could be obtained merely based on Fourier transform infrared data. Using this novel technique, various different interactions between the host and guest in the solid state

  通过比较基于间苯二酚的cavitands 2a和2b，它们分别与甲苯和乙醇的包合物以及游离的客体分子获得的完全分配的振动光谱，仅基于傅立叶变换红外数据就可以得到包合物的良好结构模型。使用这种新颖的技术，可以识别主机和宾客在固态之间的各种不同交互以及所包括宾客的方向。在cavitand 2a的情况下，通过与实验晶体结构分析进行比较，可以验证通过这种方法获得的模型。版权所有©2001 John Wiley＆Sons，Ltd.