Geometry & MOs

Info

ID:

383307

PubChem CID:

134974950

Reduced:

ON3H24C30 (1)

Stoich.:

AB3C24D30 (1)

Weight, g/mol:

397.157898

ΔHf, kcal/mol:

85.51

Dipole, Da:

2.54

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.667547

Charge, e:

 0

Chem-info

IUPAC name:

9-methyl-2,9,11-triazaheptacyclo[20.8.0.02,10.03,8.012,21.015,20.023,28]triaconta-1(22),3,5,7,10,12(21),13,15,17,19,23,25,27,29-tetradecaene

Drug info:

PubChemData

Smile

CC(=O)NC1=C(C2=CC=CC=C2C=C1)C3=C(C=CC4=CC=CC=C43)N5C=[N+](C6=CC=CC=C65)C

DOS

IR

Vibrations