N-[6-[[hydroxy-[(4-hydroxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]hexyl]-1-[3-(6,12,18,39-tetramethyl-3,9,15,21-tetraoxido-3,9,15,21-tetraphenyl-29,33,37-tripropyl-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphonianonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-25-yl)propoxy]methanimidic acid | 1224195-96-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: N-[6-[[hydroxy-[(4-hydroxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]hexyl]-1-[3-(6,12,18,39-tetramethyl-3,9,15,21-tetraoxido-3,9,15,21-tetraphenyl-29,33,37-tripropyl-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphonianonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-25-yl)propoxy]methanimidic acid
• CAS: 1224195-96-3
• 化学式: C₈₁H₈₇N₅O₁₆P₄
• 分子量: 1510.5
• InChiKey: TZDWOYLQZUBXBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.7
• 重原子数：
  106
• 可旋转键数：
  24
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  299
• 氢给体数：
  4
• 氢受体数：
  20

反应信息

• 作为反应物：
  描述：

  2-(1-pyrenebutyricamido)-7-acetamido-1,8-naphthyridine 、 N-[6-[[hydroxy-[(4-hydroxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]hexyl]-1-[3-(6,12,18,39-tetramethyl-3,9,15,21-tetraoxido-3,9,15,21-tetraphenyl-29,33,37-tripropyl-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphonianonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-25-yl)propoxy]methanimidic acid 以 氘代氯仿 为溶剂， 生成
  参考文献：
  名称：

  Hierarchical Self-Assembly on Silicon

  摘要：

  A set of modular components was designed, synthesized, and combined to yield an innovative, robust, and reliable methodology for the self-assembly of large supramolecular structures on silicon wafers. Specific host-guest and H-bonding motifs were embedded in a single molecule by exploiting the remarkable complexing properties of tetraphosphonate cavitands toward methylammonium and methylpyridinium salts and the outstanding homo- and hetero-dimerization capability of the ureidopyrimidone moiety. An assembly/disassembly sequence in solution was devised to assess the orthogonality and reversibility of H-bonding and host-guest interactions. The entire process was fully tested and characterized in solution and then successfully transferred to the solid state. The selected binding motifs resulted to be fully compatible in the assembly mode and individually addressable in the disassembly mode. The complete orthogonality of the two interactions allows the molecular level control of each step of the solid-state assembly and the predictable response to precise external stimuli. Complementary surface analysis techniques, such as atomic force microscopy (AFM), ellipsometry, and fluorescence, provided the univocal characterization of the realized structures in the solid state.

  DOI：

  10.1021/ja9099938
• 作为产物：
  描述：

  、 2-(6-isocyanatohexylaminocarbonylamino)-6-methyl-4-pyrimidinone 在 三乙烯二胺 作用下， 以 氯仿 为溶剂， 反应 48.0h， 以49%的产率得到N-[6-[[hydroxy-[(4-hydroxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]hexyl]-1-[3-(6,12,18,39-tetramethyl-3,9,15,21-tetraoxido-3,9,15,21-tetraphenyl-29,33,37-tripropyl-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphonianonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-25-yl)propoxy]methanimidic acid
  参考文献：
  名称：

  Hierarchical Self-Assembly on Silicon

  摘要：

  A set of modular components was designed, synthesized, and combined to yield an innovative, robust, and reliable methodology for the self-assembly of large supramolecular structures on silicon wafers. Specific host-guest and H-bonding motifs were embedded in a single molecule by exploiting the remarkable complexing properties of tetraphosphonate cavitands toward methylammonium and methylpyridinium salts and the outstanding homo- and hetero-dimerization capability of the ureidopyrimidone moiety. An assembly/disassembly sequence in solution was devised to assess the orthogonality and reversibility of H-bonding and host-guest interactions. The entire process was fully tested and characterized in solution and then successfully transferred to the solid state. The selected binding motifs resulted to be fully compatible in the assembly mode and individually addressable in the disassembly mode. The complete orthogonality of the two interactions allows the molecular level control of each step of the solid-state assembly and the predictable response to precise external stimuli. Complementary surface analysis techniques, such as atomic force microscopy (AFM), ellipsometry, and fluorescence, provided the univocal characterization of the realized structures in the solid state.

  DOI：

  10.1021/ja9099938