51521-29-0 ((pyrido3,4-gisoquinoline)

快速询单

结构式：

pyrido3,4-gisoquinolineMOL文件

CAS号：

51521-29-0

英文名称：

pyrido3,4-gisoquinoline

分子式：

C₁₂H₈N₂

分子量：

180.205322265625

pyrido3,4-gisoquinoline(51521-29-0)名称与标识符

名称

英文别名：

Pyrido[3,4-g]isoquinoline;pyrido3,4-gisoquinoline;51521-29-0;DTXSID50517017;SCHEMBL4036768;2,6-diazaanthracene;AKOS006372478;EN300-8588796;CXKVSEWPNCOXRI-UHFFFAOYSA-N;pyrido[3,4-g]isochinolin;

标识符

MDL：

MFCD18448558

InChIKey：

CXKVSEWPNCOXRI-UHFFFAOYSA-N

Inchi：

1S/C12H8N2/c1-3-13-7-11-6-10-2-4-14-8-12(10)5-9(1)11/h1-8H

SMILES：

N1C=CC2C=C3C=NC=CC3=CC=2C=1

pyrido3,4-gisoquinoline(51521-29-0)物化性质

实验特性

PSA : 25.78

计算特性

精确分子量 : 180.06884
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 0
同位素质量 : 180.068748264g/mol
重原子数量 : 14
复杂度 : 183
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.3
拓扑分子极性表面积 : 25.8Å²

pyrido3,4-gisoquinoline(51521-29-0)相关文献

1. A dispersion-corrected DFT study on adsorption of battery active materials anthraquinone and its derivatives on monolayer graphene and h-BN
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5. Power from nature: designing green battery materials from electroactive quinone derivatives and organic polymers
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6. Controlling magnetic communication through aromatic bridges by variation in torsion angle
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7. Computational electrochemistry study of derivatives of anthraquinone and phenanthraquinone analogues: the substitution effect
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8. A density functional theory study on the thermodynamic and dynamic properties of anthraquinone analogue cathode materials for rechargeable lithium ion batteries
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9. Chapter 8. Heterocyclic compounds
D. E. Ames Annu. Rep. Prog. Chem. Sect. B: Org. Chem. 1988 85 191