2,6-di-tert-butyl-4-(3,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one

• ChemBase ID: 302061
• Molecular Formular: C28H40O2
• Molecular Mass: 408.616
• Monoisotopic Mass: 408.30283052
• SMILES: CC(C)(C)C1=C/C(=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C
• Canonical SMILES: CC(C1=C/C(=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C
• InChI: InChI=1S/C28H40O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16H,1-12H3
• InChIKey: GQIGHOCYKUBBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-(3,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 2,6-di-tert-butyl-4-(3,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
• Synonyms: 3,3',5,5'-Tetra-tert-butyldiphenoquinone; 3,3',5,5'-四-叔-丁基二酚醌

Database IDs

• CAS Number: 2455-14-3
• EC Number: 219-527-4
• MDL Number: MFCD00051798
• Beilstein Number: 1916759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.4483614
• LogD (pH = 7.4): 7.4483614
• Log P: 7.4483614
• Molar Refractivity: 131.4716 cm^3
• Polarizability: 49.84322 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 242-246°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%