[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[[3,5-bis[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate | 1260436-72-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[[3,5-bis[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate
• CAS: 1260436-72-3
• 化学式: C₅₄H₆₂N₂O₃S₈
• 分子量: 1043.63
• InChiKey: ONJFWTGDYMYYMS-KWSWDRFASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.5
• 重原子数：
  67
• 可旋转键数：
  16
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  270
• 氢给体数：
  2
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  在 甲醇 、 copper(l) iodide 、 四(三苯基膦)钯 、 potassium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 12.0h， 生成 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[[3,5-bis[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate
  参考文献：
  名称：

  Organogelators Based on TTF Supramolecular Assemblies: Synthesis, Characterization, and Conductive Property

  摘要：

  A closely related family of organogelators 1-2 appended one or two electroactive tetrathiafulvalene (TTF) residues, has been designed and readily synthesized by Sonogashira reactions. These compounds can gelate a variety of organic solvents in view of multiple intermolecular interactions, and compounds 2 with two TTF subunits exhibit higher gelation ability than their corresponding 1. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) investigation of the xerogels from toluene gave a visual image showing that fibrillar aggregates are entangled in three-dimensional network structures. The columnar TTF cores stacking in the fiber, evidenced by the mixed-valence states absorption at around 2000 nm in ultraviolet visible near-infrared (UV-vis-NIR) spectra, provide an efficient pathway for the electron conduction. Upon oxidized by iodine, these xerogels exhibit semiconductive behaviors with moderate levels of conductivity. Additionally, the electrical conductivity of doped-xerogels 2 is 1 order of magnitude higher than that of 1 under identical conditions.

  DOI：

  10.1021/la103686n