CAS 68971-82-4|4-(tert-Butyl)calix[8]arene|5,11,17,23,29,35,41,47-octa-tert-butylnonacyclo[43.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}.1^{33,37}.1^{39,43}]hexapentaconta-1(49),3,5,7(56),9,...

基本信息

化学结构

分子式

C₈₈H₁₁₂O₈

分子量

1297.82608

精确质量

1296.83572054

电荷

0

InChI

InChI=1S/C88H112O8/c1-81(2,3)65-33-49-25-51-35-66(82(4,5)6)37-53(74(51)90)27-55-39-68(84(10,11)12)41-57(76(55)92)29-59-43-70(86(16,17)18)45-61(78(59)94)31-63-47-72(88(22,23)24)48-64(80(63)96)32-62-46-71(87(19,20)21)44-60(79(62)95)30-58-42-69(85(13,14)15)40-56(77(58)93)28-54-38-67(83(7,8)9)36-52(75(54)91)26-50(34-65)73(49)89/h33-48,89-96H,25-32H2,1-24H3

InChIKey

OLZFZIXORGGLLS-UHFFFAOYSA-N

Canonic Smiles

CC(c1cc2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc6c(c(Cc(c1)c2O)cc(c6)C(C)(C)C)O)cc(c5)C(C)(C)C)O)cc(c4)C(C)(C)C)O)c3O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C

Isomeric Smiles

Oc1c2cc(cc1Cc1cc(cc(c1O)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1cc(cc(c1O)Cc1c(c(cc(c1)C(C)(C)C)C2)O)C(C)(C)C)O)O)O)O)C(C)(C)C)C(C)(C)C

计算属性

JChem

Acid pKa

7.627194

质子受体

8

质子供体

8

LogD (pH = 5.5)

26.66306

LogD (pH = 7.4)

26.420933

Log P

26.66628

摩尔折射率

403.072

极化性

154.11703

极化表面积

161.84

可自由旋转的化学键

8

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

别名

4-(tert-Butyl)calix[8]arene4-tert-Butylcalix[8]arene4-叔丁基杯[8]芳烃

IUPAC标准名

5,11,17,23,29,35,41,47-octa-tert-butylnonacyclo[43.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}.1^{33,37}.1^{39,43}]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21(53),22,24,27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol 5,11,17,23,29,35,41,47-octa-tert-butylnonacyclo[43.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹.1²¹,²⁵.1²⁷,³¹.1³³,³⁷.1³⁹,⁴³]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol

IUPAC传统名

5,11,17,23,29,35,41,47-octa-tert-butylnonacyclo[43.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}.1^{33,37}.1^{39,43}]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21(53),22,24,27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol 5,11,17,23,29,35,41,47-octa-tert-butylnonacyclo[43.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹.1²¹,²⁵.1²⁷,³¹.1³³,³⁷.1³⁹,⁴³]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol

名称和标识

数据登录号

MDL号

MFCD00075392

CAS号

68971-82-4

PubChem SID

1620690102485134624861510

PubChem CID

434172

Beilstein号

2612052