Geometry & MOs

Info

ID:

412448

PubChem CID:

135085343

Reduced:

BON3F10C32H32 (1)

Stoich.:

ABC3D10E32F32 (1)

Weight, g/mol:

588.244957

ΔHf, kcal/mol:

-590.74

Dipole, Da:

23.69

IP(EA), eV:

 -9.46(-2.81)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[(5S)-2-[3,5-bis(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-bis(2-propan-2-ylphenyl)methanol

Drug info:

PubChemData

Smile

[B-](F)(F)(F)F.CC(C)C1=CC=CC=C1C([C@@H]2CCC3=NN(C=[N+]23)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)(C5=CC=CC=C5C(C)C)O

DOS

IR

Vibrations