Geometry & MOs

Info

ID:

53510

PubChem CID:

14716408

Reduced:

Br3S3N6O13H22C43 (1)

Stoich.:

A3B3C6D13E22F43 (1)

Weight, g/mol:

1247.052997

ΔHf, kcal/mol:

-169.91

Dipole, Da:

9.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.848939

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-benzoyl-2,3-bis[[3-diazonio-6-(dimethylsulfamoyl)-4-oxidonaphthalen-1-yl]sulfonyloxy]phenoxy]sulfonyl-2-diazonio-7-(dimethylsulfamoyl)naphthalen-1-olate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)C2=C(C(=C(C=C2)OS(=O)(=O)C3=C4C=C(C=CC4=C(C(=C3)[N+]#N)O)Br)OS(=O)(=O)C5=C6C=C(C=CC6=C(C(=C5)[N+]#N)O)Br)OS(=O)(=O)C7=C8C=C(C=CC8=C(C(=C7)[N+]#N)O)Br

DOS

IR

Vibrations