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 ID: 141458
• Molecular Formular: C36H54N4O2
• Molecular Mass: 574.83956
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 2,2′-[1,2-Ethanediylbis[(E)-(nitrilomethylidyne)]] bis[4-(tert-butyl)-6-(1-piperidinylmethyl)phenol; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 7.6483316
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4766266
• LogD (pH = 7.4): 4.41296
• Log P: 5.496526
• Molar Refractivity: 179.8856 cm^3
• Polarizability: 68.23571 Å^3
• Polar Surface Area: 71.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 116-120 °C
• Optical Rotation: [α]20/D 0°, c = 0.5 in chloroform

Safety Information

• German water hazard class: 3

Product Information

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

DETAILS

Sigma Aldrich - 674486

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