Geometry & MOs

Info

ID:

163230

PubChem CID:

57654966

Reduced:

NOC18H18 (4)

Stoich.:

ABC18D18 (4)

Weight, g/mol:

1116.33353

ΔHf, kcal/mol:

93.44

Dipole, Da:

24.29

IP(EA), eV:

 -5.04(-2.16)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(C2=C([N+](=C1/C=C/C=C\3/N(C4=CC5=C(OCO5)C=C4C36CCCCC6)C)CC7=CC=C(C=C7)C[N+]8=C(C(C9=C8C=CC1=CC=CC=C91)(C)C)/C=C/C=C\1/N(C3=CC4=C(OCO4)C=C3C11CCCCC1)C)C=CC1=CC=CC=C21)C

DOS

IR

Vibrations