Geometry & MOs

Info

ID:

14762

PubChem CID:

419780

Reduced:

N2S2H6O7C10 (3)

Stoich.:

A2B2C6D7E10 (3)

Weight, g/mol:

989.884929

ΔHf, kcal/mol:

-592.24

Dipole, Da:

2.36

IP(EA), eV:

 -9.61(-3.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,15,32-trioxo-2,3,12,13,22,23-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(31),3,6(11),7,9,13,16(21),17,19,23,25,27,29,33,35-pentadecaene-9,19,25,29,34,36-hexasulfonic acid

Drug info:

PubChemData

Smile

C1=C2C=C(C3=NNC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C(=NNC6=C7C(=CC(=C6)S(=O)(=O)O)C=C(C(=NNC(=C2C3=O)C=C1S(=O)(=O)O)C7=O)S(=O)(=O)O)C5=O)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations