Geometry & MOs

Info

ID:

311232

PubChem CID:

126589991

Reduced:

N3H37C55 (1)

Stoich.:

A3B37C55 (1)

Weight, g/mol:

466.240899

ΔHf, kcal/mol:

322.36

Dipole, Da:

6.73

IP(EA), eV:

 -8.12(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

23-tert-butyl-18-phenyl-2,26-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),3,5,8,10,12,15(20),16,18,21,23-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)N3C4=C(C=C(C=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)N(C8C7C=CC=C8)C9=CC=CC(=C9)C1=CC=C(C=C1)C#N)C1=CC=CC=C13

DOS

IR

Vibrations