Geometry & MOs

Info

ID:

297368

PubChem CID:

117616322

Reduced:

O4N5Cl8H8F9C20 (1)

Stoich.:

A4B5C8D8E9F20 (1)

Weight, g/mol:

727.137463

ΔHf, kcal/mol:

-562.4

Dipole, Da:

5.96

IP(EA), eV:

 -9.75(-2.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-propan-2-yl-4,6-bis(trifluoromethyl)-7aH-pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Drug info:

PubChemData

Smile

C1=C(C=C(C(=C1Cl)N2C(=C3C(N2)N=C(N=C3C(F)(F)F)C(F)(F)F)N(C(=O)OCC(Cl)(Cl)Cl)C(=O)OCC(Cl)(Cl)Cl)Cl)C(F)(F)F

DOS

IR

Vibrations