Geometry & MOs

Info

ID:

400662

PubChem CID:

135048650

Reduced:

BN2S3O6F12H33C47 (1)

Stoich.:

AB2C3D6E12F33G47 (1)

Weight, g/mol:

976.168147

ΔHf, kcal/mol:

-755.62

Dipole, Da:

6.24

IP(EA), eV:

 -8.4(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,5S)-1,3-bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]-4,5-diphenyl-2-[(E)-1-[(E)-3-phenylprop-2-enoxy]but-1-enoxy]-1,3,2-diazaborolidine

Drug info:

PubChemData

Smile

B1(N([C@H]([C@@H](N1S(=O)(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)O/C(=C/SC6=CC=CC=C6)/OC/C=C/C7=CC=CC=C7

DOS

IR

Vibrations