N'-phenyl-N-[11,23,35-tritert-butyl-38,40,42-tris(2-ethoxyethoxy)-37,39,41-trimethoxy-17,29-bis[(N-phenyl-C-sulfanylcarbonimidoyl)amino]-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]carbamimidothioic acid | 1465137-68-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N'-phenyl-N-[11,23,35-tritert-butyl-38,40,42-tris(2-ethoxyethoxy)-37,39,41-trimethoxy-17,29-bis[(N-phenyl-C-sulfanylcarbonimidoyl)amino]-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]carbamimidothioic acid
• CAS: 1465137-68-1
• 化学式: C₉₀H₁₀₈N₆O₉S₃
• 分子量: 1514.08
• InChiKey: PVNMWYPSDANZRO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.8
• 重原子数：
  108
• 可旋转键数：
  30
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  159
• 氢给体数：
  6
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  硫代异氰酸苯酯 、 11,23,35-Triamino-5,17,29-tri-tert-butyl-37,39,41-tris(2-ethoxyethoxy)-38,40,42-trimethoxycalix[6]arene 以 二氯甲烷 为溶剂， 以20%的产率得到N'-phenyl-N-[11,23,35-tritert-butyl-38,40,42-tris(2-ethoxyethoxy)-37,39,41-trimethoxy-17,29-bis[(N-phenyl-C-sulfanylcarbonimidoyl)amino]-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]carbamimidothioic acid
  参考文献：
  名称：

  A thiourea calix[6]arene-based synthon that generates a supramolecular porous crystal structure

  摘要：

  The role of intra- and intermolecular interactions which lead to the self-assembly in a porous crystalline structure of a thiourea-based calix[6]arene synthon containing three thiourea groups, has been investigated by X-ray diffraction and quantum chemical calculations.

  DOI：

  10.1080/10610278.2013.814777