Geometry & MOs

Info

ID:	50799
PubChem CID:	12013388
Reduced:	PO7H24C28 (1)
Stoich.:	AB7C24D28 (1)
Weight, g/mol:	378.08684
ΔH_f, kcal/mol:	-217.22
Dipole, Da:	3.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.028635
Charge, e:	0

Chem-info

IUPAC name:

(E)-(3,3-dimethoxy-1-methoxycarbonyl-1H-benzo[f][1,2]benzoxaphosphinin-3-ium-2-ylidene)-methoxymethanolate

Drug info:

PubChemData

Smile

COC(=O)C\1C2=C(C=CC3=CC=CC=C32)O[P+](/C1=C(\O)/OC)(OC4=CC=CC=C4)OC5=CC=CC=C5

DOS

IR

Vibrations