Geometry & MOs

Info

ID:

53013

PubChem CID:

14709398

Reduced:

ClS2O4N6H21C37 (1)

Stoich.:

AB2C4D6E21F37 (1)

Weight, g/mol:

613.126912

ΔHf, kcal/mol:

178.22

Dipole, Da:

5.23

IP(EA), eV:

 -8.08(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 1

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)/C(=C/C=C/C3=CC4=[N+](C5=CC=CC=C53)C6=NC7=CC=CC=C7N=C6S4)/C=C8N2C9=NC1=CC=CC=C1N=C9S8.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations