2,6-di-tert-butyl-4-[(E)-N-(3,5-di-tert-butyl-2-hydroxyphenyl)carboximidoyl]phenol

• ChemBase ID: 121871
• Molecular Formular: C29H43NO2
• Molecular Mass: 437.65722
• Monoisotopic Mass: 437.32937962
• SMILES: c1(c(c(/N=C/c2cc(c(c(C(C)(C)C)c2)O)C(C)(C)C)cc(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: Oc1c(/N=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H43NO2/c1-26(2,3)19-15-22(29(10,11)12)25(32)23(16-19)30-17-18-13-20(27(4,5)6)24(31)21(14-18)28(7,8)9/h13-17,31-32H,1-12H3/b30-17+
• InChIKey: WZZZRMIDDQGNHY-OCSSWDANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-[(E)-N-(3,5-di-tert-butyl-2-hydroxyphenyl)carboximidoyl]phenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-[(E)-N-(3,5-di-tert-butyl-2-hydroxyphenyl)carboximidoyl]phenol
• Synonyms: (E)-2,6-di-tert-butyl-4-(((3,5-di-tert-butyl-2-hydroxyphenyl)imino)methyl)phenol

Database IDs

• PubChem SID: 162216224
• PubChem CID: 5568243

CALCULATED PROPERTIES

• Acid pKa: 9.157556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 9.420482
• LogD (pH = 7.4): 9.413119
• Log P: 9.420601
• Molar Refractivity: 140.013 cm^3
• Polarizability: 52.870377 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false