Geometry & MOs

Info

ID:

162896

PubChem CID:

57578303

Reduced:

ClKN2O8H38C60 (1)

Stoich.:

ABC2D8E38F60 (1)

Weight, g/mol:

951.247319

ΔHf, kcal/mol:

428.5

Dipole, Da:

65.94

IP(EA), eV:

 -8.43(-2.94)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

13-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(12-carboxydodeca-1,3,5,7,9,11-hexaynyl)-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-3,3-dimethylindol-1-yl]trideca-2,4,6,8,10,12-hexaynoic acid

Drug info:

PubChemData

Smile

CC1(C2=CC(=C(C=C2[N+](=C1/C=C/C3=C(/C(=C/C=C\4/C(C5=CC(=C(C=C5N4C#CC#CC#CC#CC#CC#CC(=O)[O-])OC)OC)(C)C)/CCC3)Cl)C#CC#CC#CC#CC#CC#CC(=O)[O-])OC)OC)C.[K+]

DOS

IR

Vibrations