5-(4-{[6-(5-Carboxy-2-Furyl)-1-Thioxo-3,4-Dihydro-2(1H)-Isoquinolinyl]Methyl}Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid

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Properties Simple | Detailed

Formula C31H21Cl2N3O5S
IUPAC Name 5-[4-[[6-(5-carboxyfuran-1-ium-2-ylium-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)-4h-pyrazol-1-ium-4-ide-3-carboxylic acid
Molecular Mass 618.487 g·mol−1
Heat of Formation -202.8 ± 16.7 kJ·mol−1
Dipole Moment 5.98 ± 1.08 D
Volume 663.59 Å 3
Surface Area 562.12 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy 1.41 ± eV
Point Group Symmetry C1
InChIKey OSYHMYWMHCPKMQ-UHFFFAOYSA-N
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