Geometry & MOs

Info

ID:

343308

PubChem CID:

127266481

Reduced:

F3N6O6H11C17 (1)

Stoich.:

A3B6C6D11E17 (1)

Weight, g/mol:

807.217854

ΔHf, kcal/mol:

-111.41

Dipole, Da:

4.94

IP(EA), eV:

 -9.11(-2.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazol-3-ium-4-one;chloride

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(N1)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])N/N=C/3\C=CC(=CC3=O)[N+](=O)[O-]

DOS

IR

Vibrations