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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Links |
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Elements |
C
Cl
H
O
N
S
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