6-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-2,10-bis(1-hexylheptyl)-1H-pyrrolo[3',4':4,5]pyreno[2,1,10-def:7,8,9-d'e'f']diisoquinoline-1,3,5,7,9,11(2H,6H,10H)-hexone | 1417610-42-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 6-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-2,10-bis(1-hexylheptyl)-1H-pyrrolo[3',4':4,5]pyreno[2,1,10-def:7,8,9-d'e'f']diisoquinoline-1,3,5,7,9,11(2H,6H,10H)-hexone
• 英文别名: 17-[4-(2,1,3-Benzoxadiazol-4-yl)phenyl]-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；17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-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: 1417610-42-4
• 化学式: C₆₆H₆₇N₅O₇
• 分子量: 1042.29
• InChiKey: JCTACQWVOJJKNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.9
• 重原子数：
  78
• 可旋转键数：
  24
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  151
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2,1,3-benzoxadiazol-4-ylzinc chloride 在 2-双环己基膦-2',6'-二甲氧基联苯 、 喹啉 、 palladium diacetate 作用下， 以 四氢呋喃 为溶剂， 反应 29.0h， 生成 6-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-2,10-bis(1-hexylheptyl)-1H-pyrrolo[3',4':4,5]pyreno[2,1,10-def:7,8,9-d'e'f']diisoquinoline-1,3,5,7,9,11(2H,6H,10H)-hexone
  参考文献：
  名称：

  Benzothiadiazoloperylenes and Benzoxadiazoloperylenes: Amorphous Functional Materials

  摘要：

  2,1,3-Benzothiadiazole or 2,1,3-benzoxadiazole were magnesiated (TMP2Mg center dot 2LiCl) and efficiently attached to perylene and benzoperylene building blocks providing amorphous light-absorbing materials where FRET energy transfer proceeds between the 2,1,3-benzothiadiazole or 2,1,3-benzoxadiazole and the perylene units. Some of these new materials were obtained as amorphous solids of interest for material science.

  DOI：

  10.1055/s-0032-1316785

文献信息

• Benzothiadiazoloperylenes and Benzoxadiazoloperylenes: Amorphous Functional Materials
  作者：Heinz Langhals、Paul Knochel、Andreas Walter、Silvia Zimdars

  DOI：10.1055/s-0032-1316785

  日期：——

  2,1,3-Benzothiadiazole or 2,1,3-benzoxadiazole were magnesiated (TMP2Mg center dot 2LiCl) and efficiently attached to perylene and benzoperylene building blocks providing amorphous light-absorbing materials where FRET energy transfer proceeds between the 2,1,3-benzothiadiazole or 2,1,3-benzoxadiazole and the perylene units. Some of these new materials were obtained as amorphous solids of interest for material science.