Geometry & MOs

Info

ID:

407980

PubChem CID:

135080735

Reduced:

Cl4O4N8H17C36 (2)

Stoich.:

A4B4C8D17E36 (2)

Weight, g/mol:

790.304235

ΔHf, kcal/mol:

422.37

Dipole, Da:

13.44

IP(EA), eV:

 -8.13(-2.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

nickel(2+);14,14,15,15,19,19,20,20-octamethyl-4,5,9,10-tetraphenyl-2,7,12,17,21,23-hexaza-22,24-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,16,18(21)-nonaene

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)OC2=C(C(=C(C3=C2C4=NC5=NC(=NC6=C7C(=C(N6)N=C8C9=C(C(=C(C(=C9Cl)OC1=CN=CC=C1)Cl)OC1=CN=CC=C1)C(=N8)N=C3N4)C(=C(C(=C7Cl)OC1=CN=CC=C1)Cl)OC1=CN=CC=C1)C1=C5C(=C(C(=C1OC1=CN=CC=C1)Cl)OC1=CN=CC=C1)Cl)Cl)OC1=CN=CC=C1)Cl

DOS

IR

Vibrations