Geometry & MOs

Info

ID:

53012

PubChem CID:

14709397

Reduced:

S2N6H17C29 (1)

Stoich.:

A2B6C17D29 (1)

Weight, g/mol:

712.075423

ΔHf, kcal/mol:

225.54

Dipole, Da:

3.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.523034

Charge, e:

 0

Chem-info

IUPAC name:

(9E)-9-[(E)-3-(12-thia-14,21-diaza-2-azoniapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)prop-2-enylidene]-12-thia-2,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,10,13,15,17,19-nonaene;perchlorate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)/C(=C/C=C/C3=CC4=[N+](C5=CC=CC=C53)C6=NC=CN=C6S4)/C=C7N2C8=NC=CN=C8S7

DOS

IR

Vibrations