Formula |
C28H27ClN6OS |
IUPAC Name |
4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-[2-(1-piperidyl)ethylamino]thiophene-3-carbonitrile |
Molecular Mass |
531.072 g·mol−1 |
Heat of Formation |
338.1 ± 16.7 kJ·mol−1 |
Dipole Moment |
8.47 ± 1.08 D |
Volume |
613.54 Å 3 |
Surface Area |
504.98 Å 2 |
HOMO Energy |
-8.55 ± 0.55 eV |
LUMO Energy |
1.81 ± eV |
Point Group Symmetry |
C1
|
InChIKey |
PNULACZBCYZZLG-UHFFFAOYSA-N |
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Elements |
C
Cl
H
O
N
S
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