4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopenta-1,4-dien-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopenta-1,4-dien-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid
• 化学式: C52H62N3O7S2+
• 分子量: 905.2
• InChiKey: YFNXNNRMJABZAC-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  11
• 重原子数：
  64
• 可旋转键数：
  14
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  141
• 氢给体数：
  1
• 氢受体数：
  9

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.