Geometry & MOs

Info

ID:

180890

PubChem CID:

76699680

Reduced:

ZrN2O4H51C56 (1)

Stoich.:

AB2C4D51E56 (1)

Weight, g/mol:

634.360935

ΔHf, kcal/mol:

188.85

Dipole, Da:

3.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.962968

Charge, e:

 0

Chem-info

IUPAC name:

1-(1,2-difluoroethenyl)-4-[difluoro-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methoxy]-2-fluorobenzene

Drug info:

PubChemData

Smile

C[CH2-].CC1=CC(=C(C(=C1)N2C3=CC=CC=C3C4=CC=CC=C42)O)C5=CC=CC=C5[OH+]CCCC[OH+]C6=CC=CC=C6C7=C(C(=CC(=C7)C)N8C9=CC=CC=C9C1=CC=CC=C18)O.[Zr]

DOS

IR

Vibrations