Geometry & MOs

Info

ID:

376005

PubChem CID:

134222005

Reduced:

PF2O18C101H105 (1)

Stoich.:

AB2C18D101E105 (1)

Weight, g/mol:

579.08999

ΔHf, kcal/mol:

-635.11

Dipole, Da:

13.31

IP(EA), eV:

 -8.52(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[[6-(dimethylamino)pyridin-3-yl]methyl]benzamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCC2C(C(C(O2)OCC(C(C(COP(=O)(OCC3=CC=CC=C3)OC4C(OC(C4F)OCC(C(C(COCC5=CC6=CC=CC=C6C=C5)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)COCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)F)OCC1=CC=CC=C1

DOS

IR

Vibrations