2,8,14,20-tetrakis(4-cyanophenyl)-5,11,17,23-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol | 216759-97-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 2,8,14,20-tetrakis(4-cyanophenyl)-5,11,17,23-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol
• 英文别名: 2,8,14,20-tetrakis(4-cyanophenyl)-5,11,17,23-tetramethylpentacyclo[19.3.1.1^3,7.1^9,13.1^15,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol
• CAS: 216759-97-6
• 化学式: C₆₀H₄₄N₄O₈
• 分子量: 949.031
• InChiKey: PQEOXLGHSCDHKY-QXYIQSCESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.09
• 重原子数：
  72.0
• 可旋转键数：
  4.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  257.0
• 氢给体数：
  8.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  乙酸酐 、 2,8,14,20-tetrakis(4-cyanophenyl)-5,11,17,23-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol 在 吡啶 作用下， 反应 1.0h， 以90%的产率得到4,6,10,12,16,18,22,24-octaacetoxy-2,8,14,20-tetrakis(4-cyanophenyl)-5,11,17,23-tetramethylpentacyclo[19.3.1.1^3,7.1^9,13.1^15,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene
  参考文献：
  名称：

  Bridging of Resorcin[4]arenes in the Chair Conformation to Cavitands Having Two Pairs of Axial and Equatorial Substituents

  摘要：

  Cavitands 18-22 were prepared in 29-90% yield by bridging of the chair-methylresorcin[4]arenes 3-7 with bromochloromethane. According to X-ray analysis of cavitand 19 and 1-D and 2-D NMR spectroscopy for 18, the cavitands possess a stereochemistry with two adjacent aryl substituents in the axial position and the two others in the equatorial position. The starting methylresorcin[4]arenes 3-7 were obtained exclusively in the chair conformation in 30-98% yield upon condensation of 2-methylresorcinol with aryl aldehydes.

  DOI：

  10.1021/jo9810258
• 作为产物：
  描述：

  2,6-二羟基甲苯 、 4-氰基苯甲醛 在 盐酸 作用下， 以 乙醇 为溶剂， 以89%的产率得到2,8,14,20-tetrakis(4-cyanophenyl)-5,11,17,23-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol
  参考文献：
  名称：

  Bridging of Resorcin[4]arenes in the Chair Conformation to Cavitands Having Two Pairs of Axial and Equatorial Substituents

  摘要：

  Cavitands 18-22 were prepared in 29-90% yield by bridging of the chair-methylresorcin[4]arenes 3-7 with bromochloromethane. According to X-ray analysis of cavitand 19 and 1-D and 2-D NMR spectroscopy for 18, the cavitands possess a stereochemistry with two adjacent aryl substituents in the axial position and the two others in the equatorial position. The starting methylresorcin[4]arenes 3-7 were obtained exclusively in the chair conformation in 30-98% yield upon condensation of 2-methylresorcinol with aryl aldehydes.

  DOI：

  10.1021/jo9810258