7,18-Dibutyl-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-10,25-dicarbonitrile | 1520107-23-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 7,18-Dibutyl-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-10,25-dicarbonitrile
• 英文别名: 7,18-dibutyl-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-10,25-dicarbonitrile
• CAS: 1520107-23-6
• 化学式: C₃₄H₂₀Cl₄N₄O₄
• 分子量: 690.369
• InChiKey: UHCSOUGZWMOXIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.2
• 重原子数：
  46
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  122
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  zinc(II) cyanide 、 正丁胺 、 1,6,7,12-四氯-3,4,9,10-苝四甲酸二酐 在 硫酸 、 三氧化硫 、 1,3-二溴-1,3,5-三嗪-2,4,6-三酮 作用下， 反应 27.0h， 以120 mg的产率得到7,18-Dibutyl-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-10-carbonitrile
  参考文献：
  名称：

  Cyano-Substituted Perylene Diimides with Linearly Correlated LUMO Levels

  摘要：

  A series of nonbay region cyano-substituted tetrachloroperylene diimides with tunable LUMO energy levels from -4.21 to -4.64 eV were developed. The excellent linear correlation between LUMO energy levels and the number of cyano groups indicated that the LUMO energy levels could be lowered effectively and predictably by incorporating cyano groups.

  DOI：

  10.1021/ol403250r

文献信息

• Cyano-Substituted Perylene Diimides with Linearly Correlated LUMO Levels
  作者：Jing Gao、Chengyi Xiao、Wei Jiang、Zhaohui Wang

  DOI：10.1021/ol403250r

  日期：2014.1.17

  A series of nonbay region cyano-substituted tetrachloroperylene diimides with tunable LUMO energy levels from -4.21 to -4.64 eV were developed. The excellent linear correlation between LUMO energy levels and the number of cyano groups indicated that the LUMO energy levels could be lowered effectively and predictably by incorporating cyano groups.