Geometry & MOs

Info

ID:

180412

PubChem CID:

76629005

Reduced:

IrN2O2F6H11C19 (1)

Stoich.:

AB2C2D6E11F19 (1)

Weight, g/mol:

1160.136466

ΔHf, kcal/mol:

-239.08

Dipole, Da:

7.36

IP(EA), eV:

 -9.29(-5.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[4-[2-[4-[[4-(1,2-dicarboxyethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]ethenyl]-3-methylanilino]-6-[2-sulfo-5-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid

Drug info:

PubChemData

Smile

C1=CC=C([C-]=C1)C2=NC(=CC(=C2)C(F)(F)F)C(F)(F)F.C1=CC=NC(=C1)C(=O)O.[Ir]

DOS

IR

Vibrations