Geometry & MOs

Info

ID:

224173

PubChem CID:

85339165

Reduced:

SF2N7O14C41H45 (1)

Stoich.:

AB2C7D14E41F45 (1)

Weight, g/mol:

912.348952

ΔHf, kcal/mol:

-560.03

Dipole, Da:

12.08

IP(EA), eV:

 -8.38(-2.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[2-[2-[3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-3,3-dimethyl-2H-indol-1-yl]hexanoic acid

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2CCC(CC2)N3C=C(C4=C(N=CN=C43)N)C5=CC(=C(C=C5)NS(=O)(=O)C6=CC=CC=C6F)F.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations