Geometry & MOs

Info

ID:	411121
PubChem CID:	135083931
Reduced:	AlK3O6Si6C108H120 (1)
Stoich.:	AB3C6D6E108F120 (1)
Weight, g/mol:	100.007802
ΔH_f, kcal/mol:	-179.62
Dipole, Da:	71.32
IP(EA), eV:	-3.33(-2.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4H-1,4-oxaphosphinine

Drug info:

Smile

CC[Si](CC)(CC)C#CC1=CC2=C(C=C1)C(=C(C=C2)[O-])C3=C(C=CC4=C3C=CC(=C4)C#C[Si](CC)(CC)CC)O[Al](OC5=C(C6=C(C=C5)C=C(C=C6)C#C[Si](CC)(CC)CC)C7=C(C=CC8=C7C=CC(=C8)C#C[Si](CC)(CC)CC)[O-])OC9=C(C1=C(C=C9)C=C(C=C1)C#C[Si](CC)(CC)CC)C1=C(C=CC2=C1C=CC(=C2)C#C[Si](CC)(CC)CC)[O-].[K+].[K+].[K+]

DOS

IR

Vibrations