4-Amino-20,22-Dimethyl-13-Oxa-7-Thia-3,5,17-Triazatetracyclo[17.3.1.1~2,6~.1~8,12~]Pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-Nonaen-18-One

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Formula C22H22N4O2S
IUPAC Name 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1 2,6 .1 8,12 ]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one
Molecular Mass 406.501 g·mol−1
Heat of Formation -64.5 ± 16.7 kJ·mol−1
Dipole Moment 1.64 ± 1.08 D
Volume 464.74 Å 3
Surface Area 386.13 Å 2
HOMO Energy -8.63 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
InChIKey HDKDXSZAJVZYLD-UHFFFAOYSA-N
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