Geometry & MOs

Info

ID:

163225

PubChem CID:

57654952

Reduced:

Br2O4N6C69H74 (1)

Stoich.:

A2B4C6D69E74 (1)

Weight, g/mol:

1444.18526

ΔHf, kcal/mol:

171.28

Dipole, Da:

29.27

IP(EA), eV:

 -5.3(-2.9)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

5'-bromo-2'-[(E,3E)-3-[5'-bromo-1'-[[4-[[(2'E)-5'-bromo-2'-[(E)-3-(5'-bromo-1'-methyl-6'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-6'-nitrospiro[cyclohexane-1,3'-indole]-1'-yl]methyl]phenyl]methyl]-6'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-methyl-6'-nitrospiro[cyclohexane-1,3'-indol-1-ium]

Drug info:

PubChemData

Smile

CC1(C2=C([N+](=C1/C=C/C=C\3/N(C4=CC(=C(C=C4C35CCCCC5)[N+](=O)[O-])Br)C)CCC(CC[N+]6=C(C(C7=C6C=CC8=CC=CC=C78)(C)C)/C=C/C=C\9/N(C1=CC(=C(C=C1C91CCCCC1)[N+](=O)[O-])Br)C)(C)C)C=CC1=CC=CC=C21)C

DOS

IR

Vibrations