5,11,17,23-tetra-tert-butylpentacyclo[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-dodecaene-25,26,27,28-tetrol

• ChemBase编号: 140190
• 分子式: C44H56O4
• 平均质量: 648.91304
• 单一同位素质量: 648.41786027
• SMILES: CC(C)(C)c1cc2c(c(c1)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)O
• Canonical SMILES: CC(c1cc2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)cc(c4)C(C)(C)C)O)c3O)C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3
• InChIKey: NVKLTRSBZLYZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,11,17,23-tetra-tert-butylpentacyclo[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-dodecaene-25,26,27,28-tetrol
• IUPAC传统名: 5,11,17,23-tetra-tert-butylpentacyclo[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-dodecaene-25,26,27,28-tetrol
• 别名: 4-叔丁基杯[4]芳烃; 4-tert-Butylcalix[4]arene

登记号

• CAS号: 60705-62-6
• EC号: 000-000-0
• MDL号: MFCD00066280
• Beilstein号: 2033965
• PubChem SID: 24851342; 162234434; 24851343; 24861509
• PubChem CID: 335377

理论计算性质

• Acid pKa: 9.728224
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 13.333115
• LogD (pH = 7.4): 13.331113
• Log P: 13.33314
• 摩尔折射率: 201.536 cm^3
• 极化性: 77.05852 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: ≥300 °C; ≥300 °C(lit.); 339-344°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (HPLC); ≥99.0% (HPLC); 95%; 99%
• 级别: puriss.; purum
• Empirical Formula (Hill Notation): C44H56O4

详细说明

Sigma Aldrich - 347523

Application
用于进一步衍生化反应的原料，包括卤化、酰化和重氮偶合反应。1,2
包装
5, 25 g in glass bottle

Sigma Aldrich - 19720

Other Notes
杯芳烃是杯形化合物，具有主客体配位研究潜在价值；参阅1,2,3

参考文献

• Calixarenes are 'basket-shaped' compounds with the ability to hold molecules and metal ions in their cavities. Suitable modification of the calixarene molecule allows enzyme-like activity in chemical reactions to be studied.
• Monographs: C. D.Gutsche Calixarenes; Calixarenes Revisited, RSC, Cambridge (1989, 1998); J. Vicens and V. Boehmer, Calixarenes: a Versatile Class of Macrocyclic Compounds, Kluwer Academic Publishers, Dordrecht (1991).