Geometry & MOs

Info

ID:

163231

PubChem CID:

57654969

Reduced:

BrO2N3C31H32 (2)

Stoich.:

AB2C3D31E32 (2)

Weight, g/mol:

1106.416859

ΔHf, kcal/mol:

166.44

Dipole, Da:

22.32

IP(EA), eV:

 -5.71(-2.72)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

(2'E)-4',6'-dichloro-2'-[(E)-3-[3-[[4-[[2-[(E,3E)-3-(4',6'-dichloro-1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole]

Drug info:

PubChemData

Smile

CC1(C(=[N+](C2=C1C=C(C=C2)Br)CC3=CC=C(C=C3)C[N+]4=C(C(C5=C4C=CC(=C5)Br)(C)C)/C=C/C=C\6/N(C7=C(C68CCCCC8)C=C(C=C7)[N+](=O)[O-])C)/C=C/C=C\9/N(C1=C(C92CCCCC2)C=C(C=C1)[N+](=O)[O-])C)C

DOS

IR

Vibrations