Geometry & MOs

Info

ID:

47212

PubChem CID:

10530654

Reduced:

ClNO9C27H30 (1)

Stoich.:

ABC9D27E30 (1)

Weight, g/mol:

548.11321

ΔHf, kcal/mol:

-373.04

Dipole, Da:

4.12

IP(EA), eV:

 -8.93(-1.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(2-iodophenyl)-1-phenyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O[C@H]2C[C@@](CC3=C2C(=O)C4=C(C3=O)C=C5C=CC=C(C5=C4O)OC)(C(=O)C)O)[NH3+])O.[Cl-]

DOS

IR

Vibrations