Geometry & MOs

Info

ID:	180085
PubChem CID:	76574579
Reduced:	IrNO2C25H28 (1)
Stoich.:	ABC2D25E28 (1)
Weight, g/mol:	572.277404
ΔH_f, kcal/mol:	135.19
Dipole, Da:	48.22
IP(EA), eV:	-9.12(-6.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C1)N=C(C(=C2)C)C3=CC(=CC(=[C-]3)C)C)C.CC(=CC(=O)C)O.[Ir]

DOS

IR

Vibrations