Geometry & MOs

Info

ID:

408154

PubChem CID:

135080914

Reduced:

N8C68H101 (2)

Stoich.:

A8B68C101 (2)

Weight, g/mol:

1433.770892

ΔHf, kcal/mol:

221.66

Dipole, Da:

13.26

IP(EA), eV:

 -8.51(-3.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;4,5,9,10,14,15,19,20-octakis(4-tert-butylphenyl)-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),19-undecaene

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC1=C(C(=C(C2=C1C3=NC4=C5C(=C(C(=C(C5=C(N4)N=C6C7=C(C(=C(C(=C7CCCCCCCCCCCC)C#N)C#N)CCCCCCCCCCCC)C(=N6)N=C8C9=C(C(=C(C(=C9CCCCCCCCCCCC)C#N)C#N)CCCCCCCCCCCC)C(=N8)N=C2N3)CCCCCCCCCCCC)C#N)C#N)CCCCCCCCCCCC)CCCCCCCCCCCC)C#N)C#N

DOS

IR

Vibrations