Geometry & MOs

Info

ID:

379806

PubChem CID:

134464947

Reduced:

S2F3N4O6H39C46 (1)

Stoich.:

A2B3C4D6E39F46 (1)

Weight, g/mol:

685.167833

ΔHf, kcal/mol:

-186.03

Dipole, Da:

9.15

IP(EA), eV:

 -7.68(-1.93)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,1,3-trimethyl-9-sulfobenzo[e]indol-3-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-1,1,3-trimethylbenzo[e]indole-5-sulfonic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=CC(=C(C=C3)C4=C(/C(=C\5/C=CC(=C/C5=N\S(=O)(=O)C(F)(F)F)N(C6=CC=C(C=C6)C)C7=CC=C(C=C7)C)/C4=O)O)NS(=O)(=O)C

DOS

IR

Vibrations