5,11,17,23-Tetra-p-tert-butyl-25,26,27,28-tetrakis<<(N'-phenyl(thio)ureido)butyl>oxy>calix<4>arene

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5,11,17,23-Tetra-p-tert-butyl-25,26,27,28-tetrakis<<(N'-phenyl(thio)ureido)butyl>oxy>calix<4>arene
• 英文别名: 7,13,19,25-Tetra-tert-butyl-27,28,29,30-tetra[[(N′-phenylthioureido)butyl]oxy]-2,3-dihomo-3-oxacalix[4]arene；1-Phenyl-3-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[4-(phenylcarbamothioylamino)butoxy]-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]butyl]thiourea
• 化学式: C₈₈H₁₁₂N₈O₄S₄
• 分子量: 1474.17
• InChiKey: AIKZRCDYCNXONR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.3
• 重原子数：
  104
• 可旋转键数：
  32
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  262
• 氢给体数：
  8
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  5,11,17,23-Tetra-p-tert-butyl-25,26,27,28-tetrakis<(aminobutyl)oxy>calix<4>arene 以41%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

• Selective Binding of Spherical and Linear Anions by Tetraphenyl(thio)urea-Based Dihomooxacalix[4]arene Receptors
  作者：Filipa A. Teixeira、Paula M. Marcos、José R. Ascenso、Giovanna Brancatelli、Neal Hickey、Silvano Geremia

  DOI：10.1021/acs.joc.7b01801

  日期：2017.11.3

  dihomooxacalix[4]arene anion receptors (phenylurea 4a, phenylthiourea 4b, and tert-butylurea 4c) were synthesized and obtained in the cone conformation in solution, as shown by NMR studies. The X-ray crystal structure of 4c is reported. The host–guest properties of these receptors toward several anions were investigated by 1H NMR titrations. Phenylurea 4a displayed a very efficient binding toward the spherical

  合成了三种新颖的四（硫）脲基二高氧杂lix [4]芳烃阴离子受体（苯基脲4a，苯基硫脲4b和叔丁基脲4c），并在溶液中呈锥形构象，如NMR研究所示。报告了4c的X射线晶体结构。通过1 H NMR滴定研究了这些受体对几种阴离子的主客体性质。苯基脲图4a中显示的非常有效的朝向球形F结合- Cl和-的阴离子，及所述线性CN - （日志ķ屁股分别为3.46、3.50和4.02）。与相关的双齿苯基脲二高氧杂acalix [4]芳烃相比，四苯基脲4a的预组织性更高，氢键供体位点的数量更高，其结合效率显着提高。
• 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-.
• 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：——