Geometry & MOs

Info

ID:

53011

PubChem CID:

14709395

Reduced:

SN4H21C27 (1)

Stoich.:

AB4C21D27 (1)

Weight, g/mol:

513.095612

ΔHf, kcal/mol:

156.13

Dipole, Da:

3.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.629735

Charge, e:

 1

Chem-info

IUPAC name:

(8E)-8-[(E)-3-(11-thia-13,16-diaza-1-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)prop-2-enylidene]-11-thia-1,13,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C/C2=CC3=[N+](C4=CC=CC=C42)C5=NC6=CC=CC=C6N=C5S3

DOS

IR

Vibrations