化合物信息

ID:12128

基本信息
化学结构
MolImage
分子式
C₃₂H₁₂BF₂₄Na
分子量
886.2001268
精确质量
886.05465235
电荷
0
InChI
InChI=1S/C32H12BF24.Na/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;/h1-12H;/q-1;+1
InChIKey
LTGMONZOZHXAHO-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.[Na+]
Isomeric Smiles
c1([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(cc(c1)C(F)(F)F)C(F)(F)F.[Na+]
计算属性
JChem
质子受体
0
质子供体
0
LogD (pH = 5.5)
12.9712
LogD (pH = 7.4)
12.9712
Log P
12.9712
摩尔折射率
149.6868
极化性
52.99005
极化表面积
0.0
可自由旋转的化学键
12
里宾斯基五规则
false
数据来源
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描述信息
参考文献
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