Geometry & MOs

Info

ID:

48726

PubChem CID:

11528269

Reduced:

NaI2S3N10O16C39H50 (1)

Stoich.:

AB2C3D10E16F39G50 (1)

Weight, g/mol:

1286.772189

ΔHf, kcal/mol:

-463.54

Dipole, Da:

10.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750000

Charge, e:

 0

Chem-info

IUPAC name:

magnesium;(34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,43,45-hexaza-41,44-diazanidaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1,3(45),4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),35,39-icosaene

Drug info:

PubChemData

Smile

CCCCCCCC(=O)OC1=C(C=C(C=C1I)C#N)I.CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC.CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC.[Na+]

DOS

IR

Vibrations