Geometry & MOs

Info

ID:

219705

PubChem CID:

85164608

Reduced:

SO2N6H22C33 (1)

Stoich.:

AB2C6D22E33 (1)

Weight, g/mol:

566.010726

ΔHf, kcal/mol:

238.36

Dipole, Da:

10.87

IP(EA), eV:

 -8.83(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-[3-[[2-[(4-cyanophenyl)methylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-5-methyl-1,3-dithiol-2-ylidene]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=S)N(C34C2(C5=CC=CC=C5C6=CC=CC=C63)N=[N+]([N-]4)C7=CC=CC=C7)C8=CC=C(C=C8)[N+](=O)[O-]

DOS

IR

Vibrations