2,19,21,25,27,31,34,36,39,40,41,42-Dodecamethyl-4,17-dioxa-43,44-diazaoctacyclo[18.11.7.13,30.16,10.111,15.118,22.124,28.133,37]tetratetraconta-1,3(40),6(44),7,9,11,13,15(43),18(42),19,21,24,26,28(41),30,33(39),34,36-octadecaene | 145572-32-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,19,21,25,27,31,34,36,39,40,41,42-Dodecamethyl-4,17-dioxa-43,44-diazaoctacyclo[18.11.7.13,30.16,10.111,15.118,22.124,28.133,37]tetratetraconta-1,3(40),6(44),7,9,11,13,15(43),18(42),19,21,24,26,28(41),30,33(39),34,36-octadecaene
• CAS: 145572-32-3
• 化学式: C₅₂H₅₆N₂O₂
• 分子量: 741.029
• InChiKey: RGEQAFKNJPTGAC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.7
• 重原子数：
  56
• 可旋转键数：
  0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  44.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,4,6-三甲酚 在 四氯化锡 、 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 2,19,21,25,27,31,34,36,39,40,41,42-Dodecamethyl-4,17-dioxa-43,44-diazaoctacyclo[18.11.7.13,30.16,10.111,15.118,22.124,28.133,37]tetratetraconta-1,3(40),6(44),7,9,11,13,15(43),18(42),19,21,24,26,28(41),30,33(39),34,36-octadecaene
  参考文献：
  名称：

  Mesitylene-derived 1,3-alternate [1.1.1.1]metacyclophanes

  摘要：

  Synthetic procedures to conformationally immobile 1,3-alternate [1.1.1.1]metacyclophanes based on mesitylene units are described. Coupling of mesitol (19) with bis(chloromethyl)mesitol (20) and bis(chloromethyl)mesitylene (21) in nitroethane in the presence of SnCl4 affords metacyclophanes 6 and 7-10, respectively, possessing extra-annular hydroxyl groups. Metacyclophanes 12 and 14, which hold one or two pairs of carboxyl groups in the distal positions, have been obtained from the appropriate distal diol 8 and tetrol 6 by treatment with tert-butyl bromoacetate followed by basic hydrolysis. Functionalized molecular frameworks, such as 15 and 18, have been also prepared in high yield by direct methods. The H-1 NMR spectral characteristics of 1,3-alternate metacyclophanes synthesized are briefly discussed. The structures of mono-, tri-, and tetrahydroxy metacyclophanes 10, 7, and 6, respectively, have been determined by X-ray crystallography. All three macrocycles have very similar 1,3-alternate-biconic conformations with approximate 42mBAR symmetry. Molecules 10 and 7 are isomorphous, and the lone hydroxyl group in 10 and the three hydroxyl groups in 7 are disordered over four possible sites. A toluene of solvation is docked against the molecular cavity in both 10 and 7. Compound 6 has crystallographic 2-fold symmetry and what would have been voids in the crystal lattice are occupied by disordered solvent molecules.

  DOI：

  10.1021/jo00052a023