nonacyclo[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

• ChemBase编号: 152257
• 分子式: C56H48O8
• 平均质量: 848.97552
• 单一同位素质量: 848.3349185
• SMILES: c1cc2c(c(c1)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2)O
• Canonical SMILES: Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(Cc4c(c(Cc5c(c(C2)ccc5)O)ccc4)O)ccc3)O)ccc1)O
• InChI: InChI=1S/C56H48O8/c57-49-33-9-1-10-34(49)26-36-12-3-14-38(51(36)59)28-40-16-5-18-42(53(40)61)30-44-20-7-22-46(55(44)63)32-48-24-8-23-47(56(48)64)31-45-21-6-19-43(54(45)62)29-41-17-4-15-39(52(41)60)27-37-13-2-11-35(25-33)50(37)58/h1-24,57-64H,25-32H2
• InChIKey: HDPRHRZFFPXZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: nonacyclo[43.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1.1^3^3,^3^7.1^3^9,^4^3]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: nonacyclo[43.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1.1^3^3,^3^7.1^3^9,^4^3]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
• 别名: 杯[8]芳烃; 冠8烯; Calix[8]arene

登记号

• CAS号: 82452-93-5
• MDL号: MFCD04973078; MFCD00143914
• PubChem SID: 24885878; 162246402
• PubChem CID: 2724886

理论计算性质

• Acid pKa: 7.395208
• 质子受体: 8
• 质子供体: 8
• LogD (pH = 5.5): 14.300338
• LogD (pH = 7.4): 13.898934
• Log P: 14.30583
• 摩尔折射率: 253.7448 cm^3
• 极化性: 95.727646 Å^3
• 极化表面积: 161.84 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >450°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: ≥90% (CH); 97%
• 级别: technical
• Empirical Formula (Hill Notation): C56H48O8

详细说明

Sigma Aldrich - 69066

包装
1 g in poly tube