41,42-Dibromo-30,37-ditert-butyl-11,18-bis(2-octyldodecyl)-3,7,11,18,22,26-hexazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1(39),2,4(25),5,8,13(42),14,16(41),20,23,26,28(40),29,31,33,35,37-heptadecaene-10,12,17,19-tetrone | 1517464-98-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 41,42-Dibromo-30,37-ditert-butyl-11,18-bis(2-octyldodecyl)-3,7,11,18,22,26-hexazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1(39),2,4(25),5,8,13(42),14,16(41),20,23,26,28(40),29,31,33,35,37-heptadecaene-10,12,17,19-tetrone
• 英文别名: 41,42-dibromo-30,37-ditert-butyl-11,18-bis(2-octyldodecyl)-3,7,11,18,22,26-hexazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1(39),2,4(25),5,8,13(42),14,16(41),20,23,26,28(40),29,31,33,35,37-heptadecaene-10,12,17,19-tetrone
• CAS: 1517464-98-0
• 化学式: C₈₄H₁₁₀Br₂N₆O₄
• 分子量: 1427.64
• InChiKey: CDEWDLAUJJLGBS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  30
• 重原子数：
  96
• 可旋转键数：
  38
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  125
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  11,12-diamino-4,5-dibromo-2,7-bis(2-octyldodecyl)-9,14-dihydro-[3,8]phenanthrolino[1,10-abc]phenazine-1,3,6,8(2H,7H)-tetraone 、 2,7-二叔丁基芘-4,5-二酮 在 溶剂黄146 作用下， 以 氯仿 为溶剂， 反应 0.5h， 以77%的产率得到41,42-Dibromo-30,37-ditert-butyl-11,18-bis(2-octyldodecyl)-3,7,11,18,22,26-hexazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1(39),2,4(25),5,8,13(42),14,16(41),20,23,26,28(40),29,31,33,35,37-heptadecaene-10,12,17,19-tetrone
  参考文献：
  名称：

  NIR J-Aggregates of Hydroazaheptacene Tetraimides

  摘要：

  Hydroazaacene dicarboximide derivatives with red to NIR absorptions are designed and synthesized, which exhibit well-defined J-aggregation behaviors in both solution and thin films. The absorption and emission of an aggregate extend well into the NIR regime (lambda(max) = 902 nm), manifesting particularly narrow bandwidth (fwhm = 152 cm(-1)) and is nearly transparent in the visible region.

  DOI：

  10.1021/ja410265n

文献信息

• NIR J-Aggregates of Hydroazaheptacene Tetraimides
  作者：Kang Cai、Jiajun Xie、Dahui Zhao

  DOI：10.1021/ja410265n

  日期：2014.1.8

  Hydroazaacene dicarboximide derivatives with red to NIR absorptions are designed and synthesized, which exhibit well-defined J-aggregation behaviors in both solution and thin films. The absorption and emission of an aggregate extend well into the NIR regime (lambda(max) = 902 nm), manifesting particularly narrow bandwidth (fwhm = 152 cm(-1)) and is nearly transparent in the visible region.