Geometry & MOs

Info

ID:	51774
PubChem CID:	12014511
Reduced:	PO6C31H31 (1)
Stoich.:	AB6C31D31 (1)
Weight, g/mol:	544.201476
ΔH_f, kcal/mol:	-192.62
Dipole, Da:	13.08
IP(EA), eV:	-8.12(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(Z)-3-ethoxycarbonyl-2-methyl-4-triphenylphosphaniumylbut-3-en-2-yl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate

Drug info:

PubChemData

Smile

CC1(OC(=C(C(=O)O1)C(C)(C)/C(=C/[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C(=O)OC)[O-])C

DOS

IR

Vibrations