13-[7-Butoxy-15,16,24,25,33,34-hexakis(tert-butylsulfanyl)-2,5,8,11,14,17,20,23,26,29,32,35,37,38,39,40-hexadecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]-1,4,7,10-tetraoxa-13-azacyclopentadecane | 1450914-77-8

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 13-[7-Butoxy-15,16,24,25,33,34-hexakis(tert-butylsulfanyl)-2,5,8,11,14,17,20,23,26,29,32,35,37,38,39,40-hexadecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
• 英文别名: 13-[7-butoxy-15,16,24,25,33,34-hexakis(tert-butylsulfanyl)-2,5,8,11,14,17,20,23,26,29,32,35,37,38,39,40-hexadecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
• CAS: 1450914-77-8
• 化学式: C₆₂H₈₅N₁₇O₅S₆
• 分子量: 1340.86
• InChiKey: BOCPENYXIQVSDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.4
• 重原子数：
  90
• 可旋转键数：
  17
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  413
• 氢给体数：
  2
• 氢受体数：
  26

反应信息

• 作为反应物：
  描述：

  13-[7-Butoxy-15,16,24,25,33,34-hexakis(tert-butylsulfanyl)-2,5,8,11,14,17,20,23,26,29,32,35,37,38,39,40-hexadecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]-1,4,7,10-tetraoxa-13-azacyclopentadecane 、 magnesium acetate 在 吡啶 作用下， 以95%的产率得到
  参考文献：
  名称：

  氮酞菁：用于阳离子的红色荧光探针

  摘要：

  点亮红色的冠冕：aza [15] crown-5螯合钠和钾阳离子，可打开氮酞菁中的强红色荧光。这是由于阳离子与供体中心的配位抑制了超快分子内电荷转移。钠阳离子非常适合识别部分的腔，而钾则形成化学计量比为1：2的氮酞菁超分子组装体。

  DOI：

  10.1002/chem.201300079
• 作为产物：
  描述：

  5,6-bis((tert-butyl)sulfanyl)pyrazine-2,3-dicarbonitrile 、 5-butoxy-6-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)pyrazine-2,3-dicarbonitrile 在 碘 、 magnesium 、 正丁醇 、 对甲苯磺酸 作用下， 以 四氢呋喃 为溶剂， 反应 8.0h， 以13%的产率得到13-[7-Butoxy-15,16,24,25,33,34-hexakis(tert-butylsulfanyl)-2,5,8,11,14,17,20,23,26,29,32,35,37,38,39,40-hexadecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
  参考文献：
  名称：

  氮酞菁：用于阳离子的红色荧光探针

  摘要：

  点亮红色的冠冕：aza [15] crown-5螯合钠和钾阳离子，可打开氮酞菁中的强红色荧光。这是由于阳离子与供体中心的配位抑制了超快分子内电荷转移。钠阳离子非常适合识别部分的腔，而钾则形成化学计量比为1：2的氮酞菁超分子组装体。

  DOI：

  10.1002/chem.201300079

文献信息

• Azaphthalocyanines: Red Fluorescent Probes for Cations
  作者：Veronika Novakova、Lukáš Lochman、Ivana Zajícová、Kamil Kopecky、Miroslav Miletin、Kamil Lang、Kaplan Kirakci、Petr Zimcik

  DOI：10.1002/chem.201300079

  日期：2013.4.15

  up a red crown: Chelation of sodium and potassium cations by aza[15]crown‐5 switches on strong red fluorescence in azaphthalocyanines. This is due to an inhibition of ultrafast intramolecular charge transfer by coordination of the cations to the donor center. Sodium cations fit well into a cavity of the recognition moiety, while potassium forms supramolecular assemblies of azaphthalocyanines with 1:2

  点亮红色的冠冕：aza [15] crown-5螯合钠和钾阳离子，可打开氮酞菁中的强红色荧光。这是由于阳离子与供体中心的配位抑制了超快分子内电荷转移。钠阳离子非常适合识别部分的腔，而钾则形成化学计量比为1：2的氮酞菁超分子组装体。
• The role of the size of aza-crown recognition moiety in azaphthalocyanine fluorescence sensors for alkali and alkaline earth metal cations
  作者：Lukas Lochman、Jan Svec、Jaroslav Roh、Veronika Novakova

  DOI：10.1016/j.dyepig.2015.05.020

  日期：2015.10

  A series of fluorescence sensors bearing one 1-aza-12-crown-4, 1-aza-15-crown-5, 1-aza-18-crown-6 or 1-aza-21-crown-7 as a recognition moiety and an aza-analogue of phthalocyanine as a fluorophore was prepared. All compounds absorbed and emitted light in the red region. Sensing properties based on intramolecular charge transfer were studied via absorption and fluorescence titration experiments with alkali metal cations and alkaline earth metal cations. Important relationships between aza-crown size and binding affinity were observed in the group of alkali metal cations. Affinity for lithium decreased in series from the smallest crown to the largest, 1-aza-15-crown-5 bound sodium and potassium similarly, and 1-aza-18-crown-6 had the highest affinity to potassium. Alkaline earth metal cations were bound more tightly, which was obvious from more pronounced changes in the absorption spectra, and from the higher increase of fluorescence upon cation addition. A limited size preference was observed in the group of alkaline earth metal cations. (C) 2015 Elsevier Ltd. All rights reserved.