[12,18-bis(aminomethyl)-39-methyl-25,29,33,37-tetrapentyl-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methanamine | 181178-21-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: [12,18-bis(aminomethyl)-39-methyl-25,29,33,37-tetrapentyl-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methanamine
• CAS: 181178-21-2
• 化学式: C₅₆H₇₅N₃O₈
• 分子量: 918.227
• InChiKey: WHZGTGZJFOQPFX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.45
• 重原子数：
  67.0
• 可旋转键数：
  19.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  151.9
• 氢给体数：
  3.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  异硫氰酸叔辛酯 、 [12,18-bis(aminomethyl)-39-methyl-25,29,33,37-tetrapentyl-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methanamine 以 氯仿 为溶剂， 反应 48.0h， 以76%的产率得到1-[[12-Methyl-25,29,33,37-tetrapentyl-18,39-bis[(2,4,4-trimethylpentan-2-ylcarbamothioylamino)methyl]-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(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
  参考文献：
  名称：

  (Thio)urea Resorcinarene Cavitands. Complexation and Membrane Transport of Halide Anions

  摘要：

  Reaction of aminomethylcavitands with iso(thio)cyanates gives (thio)urea-functionalized resorcinarene cavitands, which represent a novel class of neutral anion receptors. The complexation of halide anions has been studied both with infrared and H-1 NMR spectroscopy. The receptors have a small preference for chloride over the other halides; p-fluorophenylthiourea cavitand 8a gives the highest association constant (K-ass = 4.7 x 10(5) M-1 with chloride in CDCl3). A cooperative effect of the ligating (thio)urea moieties is indicated by the lower affinity of the corresponding tris(thio)urea-functionalized cavitands. For the first time facilitated membrane transport of halide anions through supported liquid membranes is achieved.

  DOI：

  10.1021/jo972127l
• 作为产物：
  描述：

  2-[[12,18-bis[(1,3-dioxoisoindol-2-yl)methyl]-39-methyl-25,29,33,37-tetrapentyl-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]isoindole-1,3-dione 在 肼 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 以89%的产率得到[12,18-bis(aminomethyl)-39-methyl-25,29,33,37-tetrapentyl-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methanamine
  参考文献：
  名称：

  间苯二芳烃空洞分子的选择性官能化；远端功能化空洞的单晶X射线结构

  摘要：

  从四（溴甲基）cavitands开始，描述了一种用于间苯二甲烯cavitands选择性功能化的新方法。

  DOI：

  10.1016/0040-4039(96)01027-1