4-[3-(1H-Pyrrolo[2,3-B]Pyridin-3-Ylmethyl)[1,2,4]Triazolo[4,3-B][1,2,4]Triazin-6-Yl]Benzonitrile

Molecule SVG Image

Properties Simple | Detailed

Formula C19H13N8+
IUPAC Name 4-[9-(2h-pyrrolo[2,3-b]pyridin-1-ium-2-ylium-3-ylmethyl)-5,7,8-triaza-1-azonia-2-azanidabicyclo[4.3.0]nona-1(9),3,5,7-tetraen-3-yl]benzonitrile
Molecular Mass 353.360 g·mol−1
Heat of Formation 943.8 ± 16.7 kJ·mol−1
Dipole Moment 3.60 ± 1.08 D
Volume 403.18 Å 3
Surface Area 354.28 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy 0.05 ± eV
Point Group Symmetry C1
InChIKey JJWKCZCBEYPJAJ-UHFFFAOYSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N