1-tert-butyl-3-[1-(3-tert-butylphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzene

• ChemBase ID: 79642
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: [N+](=N\c1cc(ccc1)C(C)(C)C)(/c1cccc(c1)C(C)(C)C)\[O-]
• Canonical SMILES: [O-]/[N+](=N\c1cccc(c1)C(C)(C)C)/c1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C20H26N2O/c1-19(2,3)15-9-7-11-17(13-15)21-22(23)18-12-8-10-16(14-18)20(4,5)6/h7-14H,1-6H3
• InChIKey: HSVGDUHQFYXDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-[1-(3-tert-butylphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzene
• IUPAC Traditional name: 1-tert-butyl-3-[1-(3-tert-butylphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzene
• Synonyms: 1,2-di[3-(tert-butyl)phenyl]diaz-1-en-1-ium-1-olate

Database IDs

• MDL Number: MFCD00114673
• PubChem SID: 162044405
• PubChem CID: 2775280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.000255
• LogD (pH = 7.4): 6.000255
• Log P: 6.000255
• Molar Refractivity: 98.4559 cm^3
• Polarizability: 36.631054 Å^3
• Polar Surface Area: 41.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false