Geometry & MOs

Info

ID:	449409
PubChem CID:	135298340
Reduced:	ClN4H21C33 (1)
Stoich.:	AB4C21D33 (1)
Weight, g/mol:	239.073499
ΔH_f, kcal/mol:	183.45
Dipole, Da:	2.67
IP(EA), eV:	-8.4(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,17-octaen-15-yne

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)Cl)C4=CC=C(C=C4)N5C6=CC=CC=C6C7=CC=CC=C75

DOS

IR

Vibrations