Geometry & MOs

Info

ID:

318862

PubChem CID:

126653581

Reduced:

O2N3S7C64H81 (1)

Stoich.:

A2B3C7D64E81 (1)

Weight, g/mol:

1147.437377

ΔHf, kcal/mol:

-41.44

Dipole, Da:

5.71

IP(EA), eV:

 -8.19(-1.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-[2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-5-(2-hexyldecyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione

Drug info:

PubChemData

Smile

CCCCCCCCC(CCCCCC)CC1=CC=C(S1)C2=NC3=C(C4=C(C(=C3S2)C5=CC=C(S5)C6=C7C(=C(S6)C)C(=O)NC7=O)N=C(S4)C8=CC=C(S8)CC(CCCCCC)CCCCCCCC)C9=CC=C(S9)C

DOS

IR

Vibrations