17-[4-[18-[4-[9,11,16,18,23,25-Hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]-2,3,5,6-tetramethylphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-2,3,5,6-tetramethylphenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone | 1442460-36-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 17-[4-[18-[4-[9,11,16,18,23,25-Hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]-2,3,5,6-tetramethylphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-2,3,5,6-tetramethylphenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
• 英文别名: 17-[4-[18-[4-[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]-2,3,5,6-tetramethylphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-2,3,5,6-tetramethylphenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
• CAS: 1442460-36-7
• 化学式: C₁₅₂H₁₅₂N₈O₁₆
• 分子量: 2346.92
• InChiKey: DWIYSRZZHWRNRC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  39.9
• 重原子数：
  176
• 可旋转键数：
  48
• 环数：
  27.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  299
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  N,N''-Bis(1-hexylheptyl)-N'-(4-amino-2,3,5,6-tetramethylphenyl)-benzo[ghi]perylene-2,3,8,9,11,12-hexacarboxylic-2,3,8,9-bis-(dicarboximide)-11,12-dicarboximide 、 3,4,9,10-苝四羧酸二酐 在 喹啉 作用下， 反应 12.0h， 以63%的产率得到17-[4-[18-[4-[9,11,16,18,23,25-Hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]-2,3,5,6-tetramethylphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-2,3,5,6-tetramethylphenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
  参考文献：
  名称：

  发色团被安排为“磁性元原子”：分子超材料的构建基块

  摘要：

  苯并oper戊三杂甲酸酯由刚性间隔基平行排列，其中激子相互作用可通过它们的距离来控制。发色团的最红移电子跃迁基本上仅显示电分量，其中通过发色团的距离控制相互作用建立了正交的磁性分量。讨论了这样的布置，将其作为分子超材料的基本组成部分。

  DOI：

  10.1021/jo4005662