Geometry & MOs

Info

ID:

215353

PubChem CID:

85084584

Reduced:

N9O12C38H53 (1)

Stoich.:

A9B12C38D53 (1)

Weight, g/mol:

825.9269

ΔHf, kcal/mol:

-454.05

Dipole, Da:

8.92

IP(EA), eV:

 -8.73(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;15-chloro-5,6,7,8,23,24,25,26,32,33,34,35-dodecafluoro-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C)C(=O)NC(C)C(=O)N1CC(CC1C(=O)NC(CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)NC(CCC(=O)O)C(=O)N)O)NCC3=CC=CC=C3N

DOS

IR

Vibrations