Geometry & MOs

Info

ID:

327155

PubChem CID:

126689117

Reduced:

NOS2C16H19 (2)

Stoich.:

ABC2D16E19 (2)

Weight, g/mol:

934.644373

ΔHf, kcal/mol:

-11.18

Dipole, Da:

0.88

IP(EA), eV:

 -7.95(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-1-(2-octyldodecyl)-3-[1-(2-octyldodecyl)-2-oxo-[1]benzothiolo[3,2-b]pyrrol-3-ylidene]-[1]benzothiolo[3,2-b]pyrrol-2-one

Drug info:

PubChemData

Smile

CCCCC(CC)CN1C2=C(/C(=C/3\C4=C(C5=C(S4)C=CS5)N(C3=O)CC(CC)CCCC)/C1=O)SC6=C2SC=C6

DOS

IR

Vibrations