5,11,17,23-Tetra-p-tert-butyl-25,27-bis<(cyanopropyl)oxy>-26,28-dipropoxycalix<4>arene | 166804-18-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5,11,17,23-Tetra-p-tert-butyl-25,27-bis<(cyanopropyl)oxy>-26,28-dipropoxycalix<4>arene
• 英文别名: 4-[[5,11,17,23-Tetratert-butyl-27-(3-cyanopropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]butanenitrile
• CAS: 166804-18-8
• 化学式: C₅₈H₇₈N₂O₄
• 分子量: 867.268
• InChiKey: VRRRCTZUJJBXIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.1
• 重原子数：
  64
• 可旋转键数：
  18
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  84.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5,11,17,23-Tetra-p-tert-butyl-25,27-bis<(cyanopropyl)oxy>-26,28-dipropoxycalix<4>arene 在 sodium tetrahydroborate 、 cobalt(II) chloride 作用下， 以 甲醇 为溶剂， 反应 26.0h， 以87%的产率得到5,11,17,23-Tetra-p-tert-butyl-25,27-bis<(aminobutyl)oxy>-26,28-dipropoxycalix<4>arene
  参考文献：
  名称：

  Urea-Derivatized p-tert-Butylcalix[4]arenes: Neutral Ligands for Selective Anion Complexation

  摘要：

  Functionalization of the lower rim of p-tert-butylcalix[4]arene with four (thio)urea groups, results in a class of receptors selective for spherical onions that-are bound exclusively through hydrogen bonding. H-1 NMR spectroscopy in CDCl3 reveals a selectivity for Cl- over Br- and I-. The stoichiometry is 1:1 in all cases as was confirmed by Job plots. The association constants are strongly dependent on the nature of the substituent at the urea moiety. The bidentate phenylurea derivative 9 shows the strongest complexation (K-ass. Cl- = 7.1 x 10(3) M(-1)) and the largest selectivity for Cl-.

  DOI：

  10.1021/jo00104a044
• 作为产物：
  描述：

  5,11,17,23-Tetra-p-tert-butyl-25,27-bis<(cyanopropyl)oxy>-26,28-dihydroxycalix<4>arene 以61%的产率得到
  参考文献：
  名称：

  Scheerder Jurgen, Fochi Mariacristina, Engbersen Johan F. J., Reinhoudt D+, J. Org. Chem, 59 (1994) N 25, S 7815-7820

  摘要：

  DOI：

文献信息

• Scheerder Jurgen, Fochi Mariacristina, Engbersen Johan F. J., Reinhoudt D+, J. Org. Chem, 59 (1994) N 25, S 7815-7820
  作者：Scheerder Jurgen, Fochi Mariacristina, Engbersen Johan F. J., Reinhoudt D+

  DOI：——

  日期：——
• Urea-Derivatized p-tert-Butylcalix[4]arenes: Neutral Ligands for Selective Anion Complexation
  作者：Jurgen Scheerder、Mariacristina Fochi、Johan F. J. Engbersen、David N. Reinhoudt

  DOI：10.1021/jo00104a044

  日期：1994.12

  Functionalization of the lower rim of p-tert-butylcalix[4]arene with four (thio)urea groups, results in a class of receptors selective for spherical onions that-are bound exclusively through hydrogen bonding. H-1 NMR spectroscopy in CDCl3 reveals a selectivity for Cl- over Br- and I-. The stoichiometry is 1:1 in all cases as was confirmed by Job plots. The association constants are strongly dependent on the nature of the substituent at the urea moiety. The bidentate phenylurea derivative 9 shows the strongest complexation (K-ass. Cl- = 7.1 x 10(3) M(-1)) and the largest selectivity for Cl-.