4-tert-butyldihomooxacalix[4]arene | 72251-68-4
英文名称:
4-tert-butyldihomooxacalix[4]arene
CAS No.:
72251-68-4
分子式:
C4 5 H5 8 O5
分子量:
678.93900
名称和标识符
InChIKey
PVAYPHWSUUANLG-UHFFFAOYSA-N
Inchi
InChI=1S/C45H58O5/c1-42(2,3)34-16-26-13-27-17-35(43(4,5)6)19-29(39(27)47)15-31-21-37(45(10,11)12)23-33(41(31)49)25-50-24-32-22-36(44(7,8)9)20-30(40(32)48)14-28(18-34)38(26)46/h16-23,46-49H,13-15,24-25H2,1-12H3
SMILES
CC(C)(C)C1=CC2=C(C(=C1)CC3=C(C(=CC(=C3)C(C)(C)C)COCC4=CC(=CC(=C4O)CC5=CC(=CC(=C5O)C2)C(C)(C)C)C(C)(C)C)O)O
别名信息
- 英文别名 -
4-tert-butyldihomooxacalix[4]arene
5,11,17,25-Tetrakis(2-methyl-2-propanyl)-21-oxapentacyclo[21.3.1.1<sup>3,7</sup>.1<sup>9,13</sup>.1<sup>15,19</sup>]triaconta-1(27),3(30),4,6,9(29),10,12,15(28),16,18,23,25-dodecaene-27,28,29,30-tetro
NULL
2,23,28,38-tetrakis(1,1-dimethylethyl)-6,7,9,10,12,13,15,16,18,19-decahydro-31H-4,21-(methano[1,3]benzenomethano)-26,30-metheno-25H-dibenzo[q,z][1,4,7,10,13,16]hexaoxacycloheptacosin-32,35-diol
4-TERT-BUTYLCALIX(4)-CROWN-6
5,11,17,23-tetrakis(1,1-dimethylethyl)-25,27-dihydroxycalix[4]arene-crown-6
7,13,19,25-tetra-tert-butyl-2,3-dihomo-3-oxa
p-tert-butylcalix[4]crown-6
p-tertbutyldihomooxacalix[4]arene
p-tert-butyldihomooxocalix[4]arene
SCHEMBL22911514
SCHEMBL22911514
5,11,17,25-Tetratert-butyl-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaene-27,28,29,30-tetrol
5,11,17,25-Tetratert-butyl-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaene-27,28,29,30-tetrol
72251-68-4
72251-68-4
4-TERT-BUTYLDIHOMOOXACALIX[4!ARENE
4-TERT-BUTYLDIHOMOOXACALIX[4!ARENE
物化性质
实验特性
LogP
10.50160
PSA
90.15000
折射率
1.5730 (estimate)
沸点
652.38°C (rough estimate)
密度
0.9623 (rough estimate)
计算特性
精确分子量
678.42800
氢键供体数量
4
氢键受体数量
5
可旋转化学键数量
4
同位素质量
678.42842495g/mol
重原子数量
50
复杂度
1010
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)
12.2
拓扑分子极性表面积
90.2Ų
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