Geometry & MOs

Info

ID:

411921

PubChem CID:

135084777

Reduced:

IrPN2O2H17C19 (1)

Stoich.:

ABC2D2E17F19 (1)

Weight, g/mol:

854.483415

ΔHf, kcal/mol:

77.49

Dipole, Da:

13.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752227

Charge, e:

 2

Chem-info

IUPAC name:

[(4S,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[(4-methoxyphenyl)methyl-methyl-[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-[(4-methoxyphenyl)methyl]-methyl-[(4-methylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

[C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)P(CCN2C=CC=N2)C3=CC=CC=C3.[Ir]

DOS

IR

Vibrations