Geometry & MOs

Info

ID:

407910

PubChem CID:

135080665

Reduced:

OZnS6N9C69H87 (3)

Stoich.:

ABC6D9E69F87 (3)

Weight, g/mol:

884.288585

ΔHf, kcal/mol:

1073.46

Dipole, Da:

8.56

IP(EA), eV:

 -7.7(-2.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

nickel(2+);19,19,20,20-tetramethyl-4,5,9,10,14,15-hexakis-phenyl-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),12,14,16,18(21)-decaene

Drug info:

PubChemData

Smile

CCCCCCSC1=CC2=C3[N-]C(=C2C=C1SCCCCCC)N=C4C5=C(C=CC(=C5)OC6=NC(=NC(=N6)OC7=CC8=C(C=C7)C9=NC8=NC1=C2C=C(C(=CC2=C([N-]1)N=C1C2=CC(=C(C=C2C(=N1)N=C1C2=CC(=C(C=C2C(=N9)[N-]1)SCCCCCC)SCCCCCC)SCCCCCC)SCCCCCC)SCCCCCC)SCCCCCC)OC1=CC2=C(C=C1)C1=NC2=NC2=C5C=C(C(=CC5=C([N-]2)N=C2C5=CC(=C(C=C5C(=N2)N=C2C5=CC(=C(C=C5C(=N1)[N-]2)SCCCCCC)SCCCCCC)SCCCCCC)SCCCCCC)SCCCCCC)SCCCCCC)C(=N4)N=C1C2=CC(=C(C=C2C(=NC2=NC(=N3)C3=CC(=C(C=C32)SCCCCCC)SCCCCCC)[N-]1)SCCCCCC)SCCCCCC.[Zn+2].[Zn+2].[Zn+2]

DOS

IR

Vibrations