Geometry & MOs

Info

ID:	426278
PubChem CID:	135143162
Reduced:	ON4C15H20 (1)
Stoich.:	AB4C15D20 (1)
Weight, g/mol:	511.237211
ΔH_f, kcal/mol:	-0.45
Dipole, Da:	2.34
IP(EA), eV:	-9.03(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCNC(=O)C1=NC2=C(C(=NC=C2N1)C)/C=C\C

DOS

IR

Vibrations