Geometry & MOs

Info

ID:

151058

PubChem CID:

53790755

Reduced:

SO6N8H40C41 (1)

Stoich.:

AB6C8D40E41 (1)

Weight, g/mol:

445.182398

ΔHf, kcal/mol:

62.16

Dipole, Da:

11.54

IP(EA), eV:

 -8.22(-2.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2Z)-2-[(2Z)-2-[[4-[hexyl(methyl)amino]-2-methylphenyl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile

Drug info:

PubChemData

Smile

CCCCCCN(C)C1=CC(=C(C=C1)/C=C\2/C(=C(/C#N)\[N+]#[C-])/C3=CC=CC=C3S2(=O)=O)C.CCN1C(=O)C(=C(C(=NNC2=CC=CC=C2[N+](=O)[O-])C1=O)C)C#N

DOS

IR

Vibrations