Geometry & MOs

Info

ID:	28584
PubChem CID:	828459
Reduced:	NC6H7 (3)
Stoich.:	AB6C7 (3)
Weight, g/mol:	334.125218
ΔH_f, kcal/mol:	54.07
Dipole, Da:	3.84
IP(EA), eV:	-8.67(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

15-(4-methylphenyl)-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene

Drug info:

PubChemData

Smile

CCC1=CC2=CC(=C(N=C2C=C1)N3CCC(CC3)C)C#N

DOS

IR

Vibrations