Geometry & MOs

Info

ID:

52918

PubChem CID:

14709205

Reduced:

BNO2C16H16 (2)

Stoich.:

ABC2D16E16 (2)

Weight, g/mol:

546.238499

ΔHf, kcal/mol:

-168.92

Dipole, Da:

2.41

IP(EA), eV:

 -9.51(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

pyran-4-one;(4R,8S,13R,17S)-9,9,18,18-tetramethyl-6,15-diphenyl-5,7,14,16-tetraoxa-6,15-diborapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,10-triene

Drug info:

PubChemData

Smile

B1(O[C@H]2[C@@H](O1)C(C3=CC4=C(C=C23)C([C@H]5[C@@H]4OB(O5)C6=CC=CC=C6)(C)C)(C)C)C7=CC=CC=C7.C1=CN=CC=N1

DOS

IR

Vibrations