Geometry & MOs

Info

ID:	385185
PubChem CID:	134978475
Reduced:	FON2H19C28 (1)
Stoich.:	ABC2D19E28 (1)
Weight, g/mol:	440.438202
ΔH_f, kcal/mol:	72.74
Dipole, Da:	6.33
IP(EA), eV:	-8.53(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C(N3C=CC=C(C3=C2OCC4=CC=C(C=C4)F)C#N)C5=CC=CC=C5

DOS

IR

Vibrations