Geometry & MOs

Info

ID:

404475

PubChem CID:

135066439

Reduced:

ZnN16H112C128 (1)

Stoich.:

AB16C112D128 (1)

Weight, g/mol:

1875.944593

ΔHf, kcal/mol:

782.63

Dipole, Da:

9.42

IP(EA), eV:

 -6.78(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N,19-N,19-N,20-N,20-N-hexadecabenzyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-4,5,9,10,14,15,19,20-octamine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C3=C(C4=NC5=NC(=NC6=C(C(=C([N-]6)N=C7C(=C(C(=N7)N=C3[N-]4)N(CC8=CC=CC=C8)CC9=CC=CC=C9)N(CC1=CC=CC=C1)CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1)C(=C5N(CC1=CC=CC=C1)CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1.[Zn+2]

DOS

IR

Vibrations