Geometry & MOs

Info

ID:

182090

PubChem CID:

76839958

Reduced:

N2S4H27C32 (1)

Stoich.:

A2B4C27D32 (1)

Weight, g/mol:

623.255467

ΔHf, kcal/mol:

135.26

Dipole, Da:

2.06

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.230673

Charge, e:

 1

Chem-info

IUPAC name:

3-methyl-6-phenyl-2-[3-[2,5,5-trimethyl-3-[(3-methyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3-benzothiazole

Drug info:

PubChemData

Smile

CN1C(=CC2=CC3=CC(=CC4=[N+](C5=C(S4)C=CC6=C5C=CS6)C)CCC3CC2)SC7=C1C8=C(C=C7)SC=C8

DOS

IR

Vibrations