Geometry & MOs

Info

ID:

343309

PubChem CID:

127266482

Reduced:

ClON3S3H42C48 (1)

Stoich.:

ABC3D3E42F48 (1)

Weight, g/mol:

772.249002

ΔHf, kcal/mol:

139.3

Dipole, Da:

12.7

IP(EA), eV:

 -7.93(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 1

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

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)C=CC3=CC=CC=C3)SC1=CC(=C4C(=O)[N+](=C(S4)/C=C\5/N(C(=C(S5)C6=CC=CC=C6)C7=CC=CC=C7)CC)CC)C8=CC=CC=C8.[Cl-]

DOS

IR

Vibrations