1,4-diketo-2,5-dibenzyl-3,6-di-(4'-(4'-methylphenylthio)phenyl)-pyrrolo[3,4-c] pyrrole | 331678-11-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯啉
• 英文名称: 1,4-diketo-2,5-dibenzyl-3,6-di-(4'-(4'-methylphenylthio)phenyl)-pyrrolo[3,4-c] pyrrole
• 英文别名: 2,5-Dibenzyl-1,4-bis[4-(4-methylphenyl)sulfanylphenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
• CAS: 331678-11-6
• 化学式: C₄₆H₃₆N₂O₂S₂
• 分子量: 712.936
• InChiKey: JAUCWLLISHSYNM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10
• 重原子数：
  52
• 可旋转键数：
  10
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  91.2
• 氢给体数：
  0
• 氢受体数：
  4

文献信息

• Fluorescent diketopyrrolopyrroles
  申请人：——

  公开号：US20030187106A1

  公开（公告）日：2003-10-02

  Fluorescent diketopyrrolopyrroles (“DPPs”) of the formula I 1 wherein R 1 and R 2 , independently from each other, stand for C 1 -C 25 -alkyl, allyl which can be substituted one to three times with C 1 -C 3 alkyl or Ar 3 , —CR 3 R 4 —(CH 2 ) m —Ar 3 , wherein R 3 and R 4 independently from each other stand for hydrogen or C 1 -C 4 alkyl, or phenyl which can be substituted on to three times with C 1 -C 3 alkyl, Ar 3 stands for phenyl or 1- or 2-naphthyl which can be substituted one to three times with C 1 -C 8 alkyl, C 1 -C 8 alkoxy, halogen or phenyl, which can be substituted with C 1 -C 8 alkyl or C 1 -C 8 alkoxy one to three times, and m stands for 0, 1, 2, 3 or 4, and wherein C 1 -C 25 -alkyl or —CR 3 R 4 —(CH 2 ) m —Ar 3 , preferably C 1 -C 25 -alkyl, can be substituted with a functional group capable of increasing the solubility in water such as a tertiary amino group, —SO 3 − , or PO 4 2− , Ar 1 , and Ar 2 , independently from each other, stand for 2 wherein R 5 stands for C 1 -C 6 alkyl, —NR 8 R 9 , —OR 10 , —S(O) n R 8 , —Se(O) n R 8 , or phenyl, which can be substituted one to three times with C 1 -C 8 alkyl or C 1 -C 8 alkoxy, wherein R 8 and R 9 , independently from each other, stand for hydrogen, C 1 -C 25 -alkyl, C 5 -C 12 -cycloalkyl, —CR 3 R 4 —(CH 2 ) m —Ph, R 10 , wherein R 10 stands for C 6 -C 24 -aryl, or a saturated or unsaturated heterocyclic radical comprising five to seven ring atoms, wherein the ring consists of carbon atoms and one to three hetero atoms selected from the group consisting of nitrogen, oxygen and sulfur, wherein Ph, the aryl and heterocyclic radical can be substituted one to three times with C 1 -C 8 alkyl, C 1 -C 8 alkoxy, or halogen, or R 8 and R 9 stand for —C(O)R 10 , wherein R 11 can be C 1 -C 25 -alkyl, C 5 -C 12 -cycloalkyl, R 10 , —OR 12 or —NR 13 R 14 , wherein R 12 , R 13 , and R 14 stand for C 1 -C 25 -alkyl, C 5 -C 12 -cycloalkyl, C 6 -C 24 -aryl, or a saturated or unsaturated heterocyclic radical comprising five to seven ring atoms, wherein the ring consists of carbon atoms and one to three hetero atoms selected from the group consisting of nitrogen, oxygen and sulfur, wherein the aryl and heterocyclic radical can be substituted one to three times with C 1 -C 8 alkyl or C 1 -C 8 alkoxy, or —NR 8 R 9 stands for a five- or sixmembered heterocyclic radical in which R 8 and R 9 together stand for tetramethylene, pentamethylene, —CH 2 —CH 2 —O—CH 2 —CH 2 —, or —CH 2 —CH 2 —NR 5 —CH 2 —CH 2 —, preferably —CH 2 —CH 2 —O—CH 2 —CH 2 —, and n stands for 0, 1, 2 or 3, and wherein R 6 and R 7 , independently from each other, stand for hydrogen or R 5 , but do not stand simultaneously for hydrogen, processes for its preparation, its uses and compositions comprising the compounds I.

  荧光二酮吡咯烷酮（“DPPs”）的公式I1，其中R1和R2，独立地代表C1-C25烷基，可以用C1-C3烷基或Ar3取代的丙烯基，—CR3R4—（CH2）m—Ar3，其中R3和R4独立地代表氢或C1-C4烷基，或苯基，可以用C1-C3烷基取代，Ar3代表苯基或1-或2-萘基，可以用C1-C8烷基，C1-C8烷氧基，卤素或苯基取代一至三次，m代表0、1、2、3或4，其中C1-C25烷基或—CR3R4—（ ）m—Ar3，优选为C1-C25烷基，可以用增加水溶性的功能基团取代，例如三级胺基，—SO3−或PO42−，Ar1和Ar2独立地代表2，其中R5代表C1-C6烷基，—NR8R9，—OR10，—S（O）nR8，—Se（O）nR8或苯基，可以用C1-C8烷基或C1-C8烷氧基取代一至三次，其中R8和R9独立地代表氢，C1-C25烷基，C5-C12环烷基，—CR3R4—（ ）m—Ph，其中R10代表C6-C24芳基，或由五至七个环原子组成的饱和或不饱和杂环基团，其中环由碳原子和从氮、氧和硫中选择的一至三个杂原子组成，其中Ph，芳基和杂环基团可以用C1-C8烷基，C1-C8烷氧基或卤素取代一至三次，或R8和R9代表—C（O）R10，其中R11可以是C1-C25烷基，C5-C12环烷基，R10，—OR12或—NR13R14，其中R12、R13和R14代表C1-C25烷基，C5-C12环烷基，C6-C24芳基，或由五至七个环原子组成的饱和或不饱和杂环基团，其中环由碳原子和从氮、氧和硫中选择的一至三个杂原子组成，其中芳基和杂环基团可以用C1-C8烷基或C1-C8烷氧基取代一至三次，或—NR8R9代表一个五元或六元杂环基团，其中R8和R9一起代表四亚甲基，五亚甲基，— — —O— — —或— — —NR5— — —，优选为— — —O— — —，n代表0、1、2或3，其中R6和R7独立地代表氢或R5，但不同时代表氢，其制备方法，其用途和包含化合物I的组合物。
• US6603020B1
  申请人：——

  公开号：US6603020B1

  公开（公告）日：2003-08-05