Geometry & MOs

Info

ID:

325680

PubChem CID:

126684462

Reduced:

Br2N2O2C57H70 (1)

Stoich.:

A2B2C2D57E70 (1)

Weight, g/mol:

1168.646424

ΔHf, kcal/mol:

12.53

Dipole, Da:

1.23

IP(EA), eV:

 -8.71(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,5-bis(2,2-diethoxyethyl)-4-[7-(2-ethylhexyl)-7-octan-3-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

Drug info:

PubChemData

Smile

CCCCCCC1(C/C=C(\C=C/C(=C)C2=C1C=C(C=C2)C3=C4C(=C(NC4=O)C5=CC6=C(C=C5)C7=C(C6(CCCCCC)CCCCCC)C=C(C=C7)Br)C(=O)N3)/Br)CCCCCC

DOS

IR

Vibrations