Geometry & MOs

Info

ID:

180039

PubChem CID:

76569488

Reduced:

PtN3H12C14 (1)

Stoich.:

AB3C12D14 (1)

Weight, g/mol:

1135.124111

ΔHf, kcal/mol:

205.78

Dipole, Da:

3.12

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.083277

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-[2-(9,10-dioxoanthracen-1-yl)oxyethylamino]-6-oxo-1,3,5-triazinan-2-yl]amino]-6-[[7-sulfo-4-[(5-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

Drug info:

PubChemData

Smile

CN1C=CC(=N1)C2=C(C=C[N-]2)C3=CC=CC=C3.[Pt]

DOS

IR

Vibrations