Geometry & MOs

Info

ID:

409960

PubChem CID:

135082747

Reduced:

BN2S2F6O6C30H33 (1)

Stoich.:

AB2C2D6E6F30G33 (1)

Weight, g/mol:

425.252609

ΔHf, kcal/mol:

-558.31

Dipole, Da:

5.68

IP(EA), eV:

 -8.81(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

Drug info:

PubChemData

Smile

B1(N2CCC[C@H]2C(O1)(C3=CC(=CC(=C3)C)C)C4=CC(=CC(=C4)C)C)C5=CC=CC=C5OC.C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F

DOS

IR

Vibrations