Geometry & MOs

Info

ID:

388605

PubChem CID:

134989612

Reduced:

NiO4N8C124H136 (1)

Stoich.:

AB4C8D124E136 (1)

Weight, g/mol:

349.89188

ΔHf, kcal/mol:

726.16

Dipole, Da:

5.36

IP(EA), eV:

 -7.28(-3.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

selenopyrano[2,3-b][1]benzothiol-1-yl perchlorate

Drug info:

PubChemData

Smile

CCCCCCCCCCCOC1=CC2=C3[N-]C(=C2C=C1OCCCCCCCCCCC)N=C4C5=C(C(=C(C(=C5C(=N4)N=C6C7=CC(=C(C=C7C(=NC8=NC(=N3)C9=C(C(=C(C(=C98)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)[N-]6)OCCCCCCCCCCC)OCCCCCCCCCCC)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1.[Ni+2]

DOS

IR

Vibrations