benzyl (3-((4-((3-((4-((3-((tert-butoxycarbonyl)amino)phenyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)phenyl)amino)-6-(pentylamino)-1,3,5-triazin-2-yl)amino)phenyl)carbamate | 537049-08-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: benzyl (3-((4-((3-((4-((3-((tert-butoxycarbonyl)amino)phenyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)phenyl)amino)-6-(pentylamino)-1,3,5-triazin-2-yl)amino)phenyl)carbamate
• CAS: 537049-08-4
• 化学式: C₄₂H₄₆ClN₁₃O₄
• 分子量: 832.365
• InChiKey: HFVJGAKNWWCIHL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.38
• 重原子数：
  60.0
• 可旋转键数：
  17.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  214.15
• 氢给体数：
  7.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  benzyl (3-((4-((3-((4-((3-((tert-butoxycarbonyl)amino)phenyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)phenyl)amino)-6-(pentylamino)-1,3,5-triazin-2-yl)amino)phenyl)carbamate 在 palladium on activated charcoal 盐酸 、 水 、 氢气 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 水 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 13.0h， 生成 5-N,17-N,29-N-tripentyl-2,4,6,8,14,16,18,20,26,28,30,32,38,40,42-pentadecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),2,7,9(41),10,12,14,19,21,23,25(39),26,31,33,35-pentadecaene-5,17,29-triimine
  参考文献：
  名称：

  Synthesis of novel rigid triazine-based calix[6]arenes

  摘要：

  In this report, the stepwise synthesis of a novel rigid and functionalised macrocycle 2 based on triazine and phenylenediamine linkers, is presented. Poor recognition of the macrocycle 2 for its substrates is observed, which shows experimentally that for the meltriazine based-calix[6]arene system, the binding ability of the melamine moiety gets more benefit from the ring flexibility derived from a xylenediamine linker 1 than from a phenylenediamine linker 2. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02884-8
• 作为产物：
  描述：

  2-([3-tert-butoxycarbonylaminophenyl]amino)-4,6-dichloro[1,3,5]triazine 在 碳酸氢钠 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 丙酮 为溶剂， 生成 benzyl (3-((4-((3-((4-((3-((tert-butoxycarbonyl)amino)phenyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)phenyl)amino)-6-(pentylamino)-1,3,5-triazin-2-yl)amino)phenyl)carbamate
  参考文献：
  名称：

  Synthesis of novel rigid triazine-based calix[6]arenes

  摘要：

  In this report, the stepwise synthesis of a novel rigid and functionalised macrocycle 2 based on triazine and phenylenediamine linkers, is presented. Poor recognition of the macrocycle 2 for its substrates is observed, which shows experimentally that for the meltriazine based-calix[6]arene system, the binding ability of the melamine moiety gets more benefit from the ring flexibility derived from a xylenediamine linker 1 than from a phenylenediamine linker 2. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02884-8