Geometry & MOs

Info

ID:

379805

PubChem CID:

134464944

Reduced:

N4O4C56H59 (1)

Stoich.:

A4B4C56D59 (1)

Weight, g/mol:

864.226312

ΔHf, kcal/mol:

-21.05

Dipole, Da:

4.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.367861

Charge, e:

 0

Chem-info

IUPAC name:

(NE)-1,1,1-trifluoro-N-[(6E)-6-[2-hydroxy-3-[2-(methanesulfonamido)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-2,4-dien-1-ylidene]methanesulfonamide

Drug info:

PubChemData

Smile

CCCCC(CC)C(=O)NC\1=CC(=[N+](C2=CC=CC=C2)C3=CC=CC=C3)C=C/C1=C\4/C(=C(C4=O)C5=C(C=C(C=C5)N(C6=CC=CC=C6)C7=CC=CC=C7)NC(=O)C(CC)CCCC)O

DOS

IR

Vibrations