Geometry & MOs

Info

ID:	1048
PubChem CID:	3714
Reduced:	ON4H16C23 (1)
Stoich.:	AB4C16D23 (1)
Weight, g/mol:	364.132411
ΔH_f, kcal/mol:	77.18
Dipole, Da:	4.61
IP(EA), eV:	-8.43(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile

Drug info:

PubChemData

Smile

C1C2=C3C4=CC=CC=C4N(C3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5)CCC#N

DOS

IR

Vibrations