2-[5-(2,1,3-benzoxadiazol-4-yl)pyridin-2-yl]-9-(1-hexylheptyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone | 1417610-40-2

• 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: 2-[5-(2,1,3-benzoxadiazol-4-yl)pyridin-2-yl]-9-(1-hexylheptyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
• 英文别名: 7-[5-(2,1,3-Benzoxadiazol-4-yl)pyridin-2-yl]-18-tridecan-7-yl-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-decaene-6,8,17,19-tetrone；7-[5-(2,1,3-benzoxadiazol-4-yl)pyridin-2-yl]-18-tridecan-7-yl-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-decaene-6,8,17,19-tetrone
• CAS: 1417610-40-2
• 化学式: C₄₈H₄₁N₅O₅
• 分子量: 767.884
• InChiKey: ZCWYAYZPCBXQFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.2
• 重原子数：
  58
• 可旋转键数：
  13
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  127
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2,1,3-benzothiadiazol-4-ylzinc chloride 在 2-双环己基膦-2',6'-二甲氧基联苯 、 喹啉 、 zinc diacetate 、 palladium diacetate 作用下， 以 四氢呋喃 为溶剂， 反应 29.0h， 生成 2-[5-(2,1,3-benzoxadiazol-4-yl)pyridin-2-yl]-9-(1-hexylheptyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
  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.