257-24-9 (【草(之上)+黑】,Heptalene)

快速询单

结构式：

【草(之上)+黑】MOL文件

CAS号：

257-24-9

中文名称：

【草(之上)+黑】

英文名称：

Heptalene

分子式：

C₁₂H₁₀

分子量：

154.207803249359

【草(之上)+黑】(257-24-9)名称与标识符

名称

中文别名：

【草(之上)+黑】;

英文别名：

Heptalene;MJX2GL6N86;C12H10;Q2027399;heptalen;Bicyclo(5.5.0)dodecahexaene;UNII-MJX2GL6N86;DTXSID10420114;257-24-9;CHEBI:33077;

标识符

InChIKey：

DDTGNKBZWQHIEH-UHFFFAOYSA-N

Inchi：

1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H

SMILES：

C12C=CC=CC=C1C=CC=CC=2

【草(之上)+黑】(257-24-9)物化性质

实验特性

PSA : 0

计算特性

精确分子量 : 154.0783
氢键供体数量 : 0
氢键受体数量 : 0
可旋转化学键数量 : 0
同位素质量 : 154.078250319g/mol
重原子数量 : 12
复杂度 : 276
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） : 3.5
拓扑分子极性表面积 : 0Å²

【草(之上)+黑】(257-24-9)相关文献

1. The stereochemistry of the stable conformational diastereomers in substituted dihydrodibenzo[ef,kl]heptalenes, the doubly bridged biphenyls. Synthesis, structural elucidation and barrier to conformational diastereomerism
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6. A theoretical study of some non-benzenoid hydrocarbons. Part II
R. D. Brown Trans. Faraday Soc. 1950 46 146
7. On the assessment of molecular chirality
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8. Heavy atom tunneling in the automerization of pentalene and other antiaromatic systems
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9. Electrophilic and oxidative chemistry of pyrene and its non-alternant isomers: theoretical (DFT, GIAO-NMR, NICS) study of protonation carbocations and oxidation dications from pyrene, azupyrene (dicyclopenta[ef,kl]heptalene) and dicyclohepta[ed,gh]pentalene
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10. Double-bond fixation in tricyclopenta[cd,f,h]azulene and its higher homologues
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