4-tert-butyl-2-({[2-({[5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene}amino)ethyl]imino}methyl)-6-(piperidin-1-ylmethyl)phenol

• ChemBase编号: 141458
• 分子式: C36H54N4O2
• 平均质量: 574.83956
• 单一同位素质量: 574.42467699
• SMILES: CC(c1cc(c(c(c1)CN1CCCCC1)O)/C=N/CC/N=C/c1c(c(cc(c1)C(C)(C)C)CN1CCCCC1)O)(C)C
• Canonical SMILES: Oc1c(/C=N/CC/N=C/c2cc(cc(c2O)CN2CCCCC2)C(C)(C)C)cc(cc1CN1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C36H54N4O2/c1-35(2,3)31-19-27(33(41)29(21-31)25-39-15-9-7-10-16-39)23-37-13-14-38-24-28-20-32(36(4,5)6)22-30(34(28)42)26-40-17-11-8-12-18-40/h19-24,41-42H,7-18,25-26H2,1-6H3
• InChIKey: NTAKWENDVXVFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-2-({[2-({[5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene}amino)ethyl]imino}methyl)-6-(piperidin-1-ylmethyl)phenol
• IUPAC传统名: 4-tert-butyl-2-({[2-({[5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene}amino)ethyl]imino}methyl)-6-(piperidin-1-ylmethyl)phenol
• 别名: 2,2′-[1,2-乙烷二基双[(E)-(次氮基次甲基)]]双[4-(叔丁基)-6-(1-哌啶基甲基)苯酚; 2,2′-[1,2-Ethanediylbis[(E)-(nitrilomethylidyne)]] bis[4-(tert-butyl)-6-(1-piperidinylmethyl)phenol

登记号

• CAS号: 524679-18-3
• MDL号: MFCD08705259
• PubChem SID: 162235692; 24885214
• PubChem CID: 12179363

理论计算性质

• Acid pKa: 7.6483316
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4766266
• LogD (pH = 7.4): 4.41296
• Log P: 5.496526
• 摩尔折射率: 179.8856 cm^3
• 极化性: 68.23571 Å^3
• 极化表面积: 71.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 116-120 °C
• 比旋光度: [α]20/D 0°, c = 0.5 in chloroform

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C36H54N4O2

详细说明

Sigma Aldrich - 674486

包装
250 mg in glass bottle
Application
Reactant for synthesis of:
• Polyolefin-supported chromium(III)-salen derivatives1
• Ditropic ligand for metal sulfate extraction2