Geometry & MOs

Info

ID:

404004

PubChem CID:

135064235

Reduced:

OZnN9H45C47 (1)

Stoich.:

ABC9D45E47 (1)

Weight, g/mol:

753.390357

ΔHf, kcal/mol:

323.82

Dipole, Da:

8.51

IP(EA), eV:

 -7.91(-2.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)propanamide

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C3=NC4=C5C=C(C=CC5=C([N-]4)N=C6C7=C(C=CC(=C7)C(C)(C)C)C(=N6)N=C8C9=C(C=CC(=C9)CCC(=O)N)C(=NC2=N3)[N-]8)C(C)(C)C.[Zn+2]

DOS

IR

Vibrations