27,28-bis(benzoyloxy)-5,11,17,23-tetra-tert-butyl-26-hydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaen-25-yl benzoate

• ChemBase编号: 137417
• 分子式: C65H68O7
• 平均质量: 961.23122
• 单一同位素质量: 960.49650452
• SMILES: CC(C)(C)c1cc2c(c(c1)Cc1cc(cc(c1OC(=O)c1ccccc1)Cc1cc(cc(c1OC(=O)c1ccccc1)Cc1cc(cc(c1OC(=O)c1ccccc1)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)O
• Canonical SMILES: O=C(c1ccccc1)Oc1c2Cc3cc(cc(c3OC(=O)c3ccccc3)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OC(=O)c1ccccc1)c3O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C65H68O7/c1-62(2,3)51-32-43-28-45-34-52(63(4,5)6)36-47(56(45)70-59(67)40-22-16-13-17-23-40)30-49-38-54(65(10,11)12)39-50(58(49)72-61(69)42-26-20-15-21-27-42)31-48-37-53(64(7,8)9)35-46(29-44(33-51)55(43)66)57(48)71-60(68)41-24-18-14-19-25-41/h13-27,32-39,66H,28-31H2,1-12H3
• InChIKey: NCZNYSJLIGBKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 27,28-bis(benzoyloxy)-5,11,17,23-tetra-tert-butyl-26-hydroxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaen-25-yl benzoate
• IUPAC传统名: 27,28-bis(benzoyloxy)-5,11,17,23-tetra-tert-butyl-26-hydroxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaen-25-yl benzoate
• 别名: 4-叔丁基杯[4]芳烃三苯甲酸酯; 4-tert-Butylcalix[4]arene tribenzoate

登记号

• CAS号: 135549-06-3
• MDL号: MFCD00210029
• Beilstein号: 4901423
• PubChem SID: 162231680
• PubChem CID: 5147915

理论计算性质

• Acid pKa: 10.323832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 19.228136
• LogD (pH = 7.4): 19.227627
• Log P: 19.228142
• 摩尔折射率: 291.002 cm^3
• 极化性: 111.705574 Å^3
• 极化表面积: 99.13 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: ≥300 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C65H68O7