Geometry & MOs

Info

ID:

320091

PubChem CID:

126658173

Reduced:

F7O7N11C56H60 (1)

Stoich.:

A7B7C11D56E60 (1)

Weight, g/mol:

539.456311

ΔHf, kcal/mol:

-527.56

Dipole, Da:

8.61

IP(EA), eV:

 -8.5(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4,5-ditert-butyl-6-[5-(5-tert-butyl-4-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-6-yl)-2,5-dimethylhexan-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole

Drug info:

PubChemData

Smile

COC(=O)NCC(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C(=C3)F)[C@H]4CC[C@@H](N4C5=CC(=C(C(=C5)F)N6CCN(CC6)C7=CC=C(C=C7)C(F)(F)F)F)C8=CC9=C(C=C8F)N=C(N9)[C@@H]1CCCN1C(=O)C(C1CCOCC1)NC(=O)OC

DOS

IR

Vibrations