Geometry & MOs

Info

ID:	386785
PubChem CID:	134982922
Reduced:	BON2F4C29H31 (1)
Stoich.:	ABC2D4E29F31 (1)
Weight, g/mol:	416.29266
ΔH_f, kcal/mol:	-288.87
Dipole, Da:	41.93
IP(EA), eV:	-8.46(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,6-ditert-butyl-3-(3,3-dimethyl-2-oxobutoxy)-2-(2,2-dimethylpropanoyl)cyclohepta-2,4,6-trien-1-one

Drug info:

PubChemData

Smile

[B-](F)(F)(F)F.CC1=CC2=C(C=C1)N=C(C3=C2C4=CC=CC=C4C3)C5=CC=C(C=C5)OCCC[N+](C)(C)C

DOS

IR

Vibrations