Geometry & MOs

Info

ID:

180007

PubChem CID:

76566648

Reduced:

O2N4H13C20 (2)

Stoich.:

A2B4C13D20 (2)

Weight, g/mol:

722.18736

ΔHf, kcal/mol:

69.71

Dipole, Da:

0.45

IP(EA), eV:

 -8.42(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4,12,15,23,27,35,38,46-octazaheptacyclo[24.20.0.03,24.06,11.016,21.029,34.039,44]hexatetraconta-1,3,6,8,10,16,18,20,23,29,31,33,39,41,43-pentadecaene-5,13,14,22,28,36,37,45-octone

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2[N+]3C(=O)C(=O)[N+]4C35N1C6=CC7=C(C=C6N5CC8=CC=CC=C84)N9CC1=CC=CC=C1[N+]1C92N7CC3=CC=CC=C3[N+]2C(=O)C1=O

DOS

IR

Vibrations