Geometry & MOs

Info

ID:

169791

PubChem CID:

75148807

Reduced:

Cl2O3F4N4C30H34 (1)

Stoich.:

A2B3C4D4E30F34 (1)

Weight, g/mol:

600.345089

ΔHf, kcal/mol:

-295.97

Dipole, Da:

8.54

IP(EA), eV:

 -8.84(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-3-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)adamantane-2,4,9-trione

Drug info:

PubChemData

Smile

CN(CC1=CC(=C(C=C1)C(F)(F)F)F)C2CN(CC2C3=CC(=C(C=C3)Cl)Cl)C(=O)CN4CCC(CC4)N5CCOCC5=O

DOS

IR

Vibrations