5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis(2-cyanobezyloxy)-2,8,14,20-tetrathiacalix[4]arene

• 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-tert-butyl-25,26,27,28-tetrakis(2-cyanobezyloxy)-2,8,14,20-tetrathiacalix[4]arene
• 英文别名: 2-[[5,11,17,23-Tetratert-butyl-26,27,28-tris[(2-cyanophenyl)methoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxymethyl]benzonitrile；2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[(2-cyanophenyl)methoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxymethyl]benzonitrile
• 化学式: C₇₂H₆₈N₄O₄S₄
• 分子量: 1181.62
• InChiKey: SHCCJNBWBOMSKH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.7
• 重原子数：
  84
• 可旋转键数：
  16
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  233
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  2-氰基溴苄 、 4-叔丁基硫杂杯[4]芳烃 在 potassium carbonate 作用下， 生成 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis(2-cyanobezyloxy)-2,8,14,20-tetrathiacalix[4]arene
  参考文献：
  名称：

  5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrakis(2-cyanobenzyloxy)-2,8,14,20-tetrathiacalix[4]arene–dichloromethane (1/2)

  摘要：

  A new p-tert-butylthiacalix[4]arene derivative, C72H68N4O4S4.2CH(2)Cl(2), has been synthesized and is comprised of one tetra-p-tert-butyltetrakis(2-cyanobenzyloxy)tetrathiacalix[4]- arene and two dichloromethane molecules. The calix[4]arene molecule is centrosymmetric and adopts an unusual 1,2-lternate conformation via pi- interactions between adjacent cyanophenyl rings on the lower rim of the parent thiacalix[4]arene system.

  DOI：

  10.1107/s0108270102008077

文献信息

• 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis(2-cyanobenzyloxy)-2,8,14,20-tetrathiacalix[4]arene–dichloromethane (1/2)
  作者：Shujing Dong、Wenxiang Zhu、Daqiang Yuan、Xi Yan

  DOI：10.1107/s0108270102008077

  日期：2002.7.15

  A new p-tert-butylthiacalix[4]arene derivative, C72H68N4O4S4.2CH(2)Cl(2), has been synthesized and is comprised of one tetra-p-tert-butyltetrakis(2-cyanobenzyloxy)tetrathiacalix[4]- arene and two dichloromethane molecules. The calix[4]arene molecule is centrosymmetric and adopts an unusual 1,2-lternate conformation via pi- interactions between adjacent cyanophenyl rings on the lower rim of the parent thiacalix[4]arene system.