Geometry & MOs

Info

ID:

425306

PubChem CID:

135125889

Reduced:

OF3N5H30C31 (1)

Stoich.:

AB3C5D30E31 (1)

Weight, g/mol:

611.262043

ΔHf, kcal/mol:

-57.63

Dipole, Da:

5.34

IP(EA), eV:

 -8.46(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(C=C4)N(C=N5)C

DOS

IR

Vibrations