Geometry & MOs

Info

ID:

334998

PubChem CID:

127253804

Reduced:

O9H22C28 (1)

Stoich.:

A9B22C28 (1)

Weight, g/mol:

441.18009

ΔHf, kcal/mol:

-227.89

Dipole, Da:

2.95

IP(EA), eV:

 -8.43(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetyl-8-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-11-methyl-2,5,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),3(7),9,12,14-pentaen-6-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)/C=C\2/C(=O)C3=C(O2)C4=C(C=C3)OC(=O)CC4C5=CC6=C(C(=C5)OC)OCO6)OC

DOS

IR

Vibrations