5-{4-[({[4-(5-Carboxy-2-Furyl)Phenyl]Carbonothioyl}Amino)Methyl]Phenyl}-1-(3,4-Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid

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Properties Simple | Detailed

Formula C29H19Cl2N3O5S
IUPAC Name 5-[4-[[[4-(5-carboxy-2-furyl)benzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazol-1-ium-5-ylium-3-carboxylic acid
Molecular Mass 592.449 g·mol−1
Heat of Formation -201.5 ± 16.7 kJ·mol−1
Dipole Moment 4.77 ± 1.08 D
Volume 643.75 Å 3
Surface Area 552.47 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy 1.43 ± eV
Point Group Symmetry C1
InChIKey KWYNKWNVQJPKES-UHFFFAOYSA-N
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Elements C Cl H O N S