4,5-Dithioxo-1,8-bis-(3,3,3-triphenyl-propyl)-4,5,6,8-tetrahydro-1H,3H-1,3,6,8,9-pentaaza-anthracene-2,7-dione

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: 4,5-Dithioxo-1,8-bis-(3,3,3-triphenyl-propyl)-4,5,6,8-tetrahydro-1H,3H-1,3,6,8,9-pentaaza-anthracene-2,7-dione
• 英文别名: 7,11-Bis(sulfanylidene)-4,14-bis(3,3,3-triphenylpropyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,13-dione
• 化学式: C₅₁H₄₁N₅O₂S₂
• 分子量: 820.051
• InChiKey: JKLHFTRQNITSJV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.5
• 重原子数：
  60
• 可旋转键数：
  12
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  80.2
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4,5-Dithioxo-1,8-bis-(3,3,3-triphenyl-propyl)-4,5,6,8-tetrahydro-1H,3H-1,3,6,8,9-pentaaza-anthracene-2,7-dione 在 氨 作用下， 反应 20.0h， 以97%的产率得到4,5-Diamino-1,8-bis-(3,3,3-triphenyl-propyl)-1H,8H-1,3,6,8,9-pentaaza-anthracene-2,7-dione
  参考文献：
  名称：

  Synthesis of heterocycles containing two cytosine or two guanine base-pairing sites. Novel tectons for self-assembly

  摘要：

  The synthesis of 1 and 2 is described, as is the X-ray structure of 1. Tecton 1 contains two DAA hydrogen bonding sites (cytosine-like), while 2 contains two DDA sites (guanosine-like). Tectons 1 and 2 were designed to self-assemble into a helical superstructure. Self-recognition of 1 occurs in the solid state with a novel inclusion of dimethylacetamide solvent. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0968-0896(96)00103-4
• 作为产物：
  描述：

  1,8-Bis-(3,3,3-triphenyl-propyl)-1H,8H-1,3,6,8,9-pentaaza-anthracene-2,4,5,7-tetraone; compound with acetic acid 在 吡啶 、 tetraphosphorus decasulfide 作用下， 反应 19.0h， 以83%的产率得到4,5-Dithioxo-1,8-bis-(3,3,3-triphenyl-propyl)-4,5,6,8-tetrahydro-1H,3H-1,3,6,8,9-pentaaza-anthracene-2,7-dione
  参考文献：
  名称：

  Synthesis of heterocycles containing two cytosine or two guanine base-pairing sites. Novel tectons for self-assembly

  摘要：

  The synthesis of 1 and 2 is described, as is the X-ray structure of 1. Tecton 1 contains two DAA hydrogen bonding sites (cytosine-like), while 2 contains two DDA sites (guanosine-like). Tectons 1 and 2 were designed to self-assemble into a helical superstructure. Self-recognition of 1 occurs in the solid state with a novel inclusion of dimethylacetamide solvent. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0968-0896(96)00103-4

文献信息

• Synthesis of heterocycles containing two cytosine or two guanine base-pairing sites. Novel tectons for self-assembly
  作者：Paul M. Petersen、Weiming Wu、Edward E. Fenlon、Sungho Kim、Steven C. Zimmerman

  DOI：10.1016/0968-0896(96)00103-4

  日期：1996.7

  The synthesis of 1 and 2 is described, as is the X-ray structure of 1. Tecton 1 contains two DAA hydrogen bonding sites (cytosine-like), while 2 contains two DDA sites (guanosine-like). Tectons 1 and 2 were designed to self-assemble into a helical superstructure. Self-recognition of 1 occurs in the solid state with a novel inclusion of dimethylacetamide solvent. Copyright (C) 1996 Elsevier Science Ltd