Geometry & MOs

Info

ID:

163228

PubChem CID:

57654964

Reduced:

NH19C20 (4)

Stoich.:

AB19C20 (4)

Weight, g/mol:

1178.473084

ΔHf, kcal/mol:

338.8

Dipole, Da:

45.69

IP(EA), eV:

 -4.34(-2.76)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

(2Z)-2-[(E)-3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-3-[[4-[[(2Z)-2-[(E)-3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]phenyl]methyl]benzo[g][1,3]benzoxazole

Drug info:

PubChemData

Smile

CC1(C2=C([N+](=C1/C=C/C=C\3/N(C4=CC=CC=C4C3(CC5=CC=CC=C5)C)CC=C)CC6=CC=C(C=C6)C[N+]7=C(C(C8=C7C=CC9=CC=CC=C89)(C)C)/C=C/C=C\1/N(C3=CC=CC=C3C1(CC1=CC=CC=C1)C)CC=C)C=CC1=CC=CC=C21)C

DOS

IR

Vibrations