Geometry & MOs

Info

ID:	426279
PubChem CID:	135143163
Reduced:	ON5H29C33 (1)
Stoich.:	AB5C29D33 (1)
Weight, g/mol:	390.148061
ΔH_f, kcal/mol:	147.7
Dipole, Da:	3.83
IP(EA), eV:	-8.81(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-ethynylphenyl)-[4-[2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethyl]phenyl]methanone

Drug info:

PubChemData

Smile

C#CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)CCC3=NC4=CN=C5C(=C4N3C6CCC(CC6)CC#N)C=CN5

DOS

IR

Vibrations