2,3,20,21,38,39-Hexabutoxytridecacyclo[46.6.2.212,19.230,37.04,53.07,52.013,18.016,25.017,22.031,36.034,43.035,40.049,54]hexaconta-1,3,5,7,8,9,10,11,13(18),14,16,19,21,23,25,26,27,28,29,31(36),32,34,37,39,41,43,44,45,46,47,49(54),50,52,55,57,59-hexatriacontaene | 1286170-96-4

分子结构分类

有机化合物 - 苯类化合物 - 芘

中文名称

——

中文别名

——

英文名称

2,3,20,21,38,39-Hexabutoxytridecacyclo[46.6.2.212,19.230,37.04,53.07,52.013,18.016,25.017,22.031,36.034,43.035,40.049,54]hexaconta-1,3,5,7,8,9,10,11,13(18),14,16,19,21,23,25,26,27,28,29,31(36),32,34,37,39,41,43,44,45,46,47,49(54),50,52,55,57,59-hexatriacontaene

英文别名

2,3,20,21,38,39-hexabutoxytridecacyclo[46.6.2.212,19.230,37.04,53.07,52.013,18.016,25.017,22.031,36.034,43.035,40.049,54]hexaconta-1,3,5,7,8,9,10,11,13(18),14,16,19,21,23,25,26,27,28,29,31(36),32,34,37,39,41,43,44,45,46,47,49(54),50,52,55,57,59-hexatriacontaene

CAS

1286170-96-4

化学式

C₈₄H₇₂O₆

mdl

——

分子量

1177.49

InChiKey

AMRRROJYMHJWAF-UHFFFAOYSA-N

BEILSTEIN

——

EINECS

——

计算性质

辛醇/水分配系数(LogP)：

13.8
重原子数：

90
可旋转键数：

24
环数：

14.0
sp3杂化的碳原子比例：

0.29
拓扑面积：

55.4
氢给体数：

0
氢受体数：

6

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
——	1,8-diethynyl-4,5-dibutoxypyrene	1286170-93-1	C₂₈H₂₆O₂	394.513

反应信息

作为产物：

描述：

1,8-diethynyl-4,5-dibutoxypyrene 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、碘、二异丙胺作用下，以四氢呋喃为溶剂，反应 48.0h，以28%的产率得到2,3,20,21,38,39-Hexabutoxytridecacyclo[46.6.2.212,19.230,37.04,53.07,52.013,18.016,25.017,22.031,36.034,43.035,40.049,54]hexaconta-1,3,5,7,8,9,10,11,13(18),14,16,19,21,23,25,26,27,28,29,31(36),32,34,37,39,41,43,44,45,46,47,49(54),50,52,55,57,59-hexatriacontaene

参考文献：

名称：

1,8-Pyrenylene−Ethynylene Macrocycles

摘要：

A concise, highly regioselective synthesis of 1,8-dibromo-4,5-dialkoxypyrenes has been developed and exploited in the synthesis of some 1,8-pyrenylene- ethynylene macrocycles. The H-1 NMR data and NICS calculations indicate that there is little or no macrocyclic ring current. Concentration-dependent UV-visible studies indicate no aggregation at low concentration, but 8b forms dimers with voids suitable for intercalation of small molecules in the solid state.

DOI：

10.1021/ol200485x

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