Geometry & MOs

Info

ID:

414239

PubChem CID:

135087195

Reduced:

O2S3N4C60H89 (2)

Stoich.:

A2B3C4D60E89 (2)

Weight, g/mol:

1988.232888

ΔHf, kcal/mol:

-189.7

Dipole, Da:

1.98

IP(EA), eV:

 -8.44(-1.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

Drug info:

PubChemData

Smile

CCCCCCCCCCC(CCCCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)C3=CC=C(S3)C4=CC=C(S4)C5=C6C(=C(N(C6=O)CC(CCCCCCCC)CCCCCCCCCC)C7=CC=C(S7)C8=CC=CC9=NSN=C98)C(=O)N5CC(CCCCCCCC)CCCCCCCCCC)C1=O)C1=CC=C(S1)C1=CC=CC2=NSN=C21

DOS

IR

Vibrations