Geometry & MOs

Info

ID:	310368
PubChem CID:	126579313
Reduced:	BrN2O3C12H13 (1)
Stoich.:	AB2C3D12E13 (1)
Weight, g/mol:	819.419555
ΔH_f, kcal/mol:	-32.87
Dipole, Da:	3.42
IP(EA), eV:	-8.39(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(E)-2-[(3E)-2-(benzenesulfonyl)-3-[(2E)-2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-6-butoxy-1-butylbenzo[cd]indol-1-ium

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC=C1)Br)COC2=NN(C=C2)O

DOS

IR

Vibrations