Geometry & MOs

Info

ID:	48660
PubChem CID:	11110315
Reduced:	O3H18C22 (1)
Stoich.:	A3B18C22 (1)
Weight, g/mol:	330.115047
ΔH_f, kcal/mol:	-38.24
Dipole, Da:	3.85
IP(EA), eV:	-7.88(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5E)-5-(cyanomethylidene)-3,3,6,6-tetramethyl-2-pyrimidin-2-ylsulfanyl-1,4-dioxan-2-yl]acetonitrile

Drug info:

PubChemData

Smile

COC1=CC(=C(C2=CC=CC=C21)OC)C3=C(C=CC4=CC=CC=C43)O

DOS

IR

Vibrations