Geometry & MOs

Info

ID:

309395

PubChem CID:

126545967

Reduced:

N3H35C54 (1)

Stoich.:

A3B35C54 (1)

Weight, g/mol:

458.221895

ΔHf, kcal/mol:

251.43

Dipole, Da:

1.84

IP(EA), eV:

 -7.88(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-methyl-2-methylidene-9,12,23,26-tetrazaheptacyclo[21.5.1.01,16.03,8.09,13.017,22.026,29]nonacosa-3(8),4,6,10,17(22),18,20,24-octaene-5,19-dicarbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=C6C7=CC=CC=C7N(C6=C8C(=C5)C9=CC=CC=C9N8C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations