tert-butyl N-[1-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]ethenyl]inden-2-yl]-N-methylcarbamate

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: tert-butyl N-[1-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]ethenyl]inden-2-yl]-N-methylcarbamate
• 化学式: C56H64N3O5S+
• 分子量: 891.2
• InChiKey: UUNXWYYDEJGQKJ-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  14.5
• 重原子数：
  65
• 可旋转键数：
  15
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  99.8
• 氢给体数：
  1
• 氢受体数：
  8

文献信息

• NOVEL INTERMEDIATE COMPOUNDS FOR THE PREPARATION OF MESO-SUBSTITUTED CYANINE, MEROCYANINE AND OXONOLE DYES
  申请人：Callant Paul

  公开号：US20100274023A1

  公开（公告）日：2010-10-28

  The present invention provides new intermediate compounds enabling the preparation of N-meso substituted cyanine, merocyanine or oxonole dyes wherein the N-meso substituent comprises electron withdrawing groups and wherein such N-meso substituents are introduced at the intermediate level. These intermediates enable the formation of dyes having in the meso-position N-substituents comprising electron withdrawing groups without the need for further derivatization of the meso-substituent at the dye level.