4-[(2E)-2-(5-Methyl-1,2-Dihydro-3H-Pyrazol-3-Ylidene)Ethylidene]-2,6-Bis(2-Methyl-2-Propanyl)-2,5-Cyclohexadien-1-One

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Properties Simple | Detailed

Formula C20H28N2O
IUPAC Name 2,6-ditert-butyl-4-[(2e)-2-(5-methyl-1,2-dihydropyrazol-3-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
Molecular Mass 312.449 g·mol−1
Heat of Formation 23.5 ± 16.7 kJ·mol−1
Dipole Moment 8.62 ± 1.08 D
Volume 410.63 Å 3
Surface Area 363.38 Å 2
HOMO Energy -7.87 ± 0.55 eV
LUMO Energy -1.19 ± eV
Point Group Symmetry C1
Synonyms
  • 2,6-bis(1,1-dimethylethyl)-4-(2-(5-methyl-1h-pyrazol-3-yl)ethenyl)phenol
  • 2,6-ditert-butyl-4-[(2e)-2-(5-methyl-1,2-dihydropyrazol-3-ylidene)ethylidene]-1-cyclohexa-2,5-dienone
  • 2,6-ditert-butyl-4-[(2e)-2-(5-methyl-1,2-dihydropyrazol-3-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
  • pd 127443
  • phenol, 2,6-bis(1,1-dimethylethyl)-4-(2-(5-methyl-1h-pyrazol-3-yl)ethenyl)-, (e)-
CAS Number(s)
  • 121502-05-4
InChIKey BZLBCAMSHDILKC-OQLLNIDSSA-N
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