Geometry & MOs

Info

ID:

45112

PubChem CID:

10508114

Reduced:

N3O6C34H37 (1)

Stoich.:

A3B6C34D37 (1)

Weight, g/mol:

620.16933

ΔHf, kcal/mol:

-106.05

Dipole, Da:

12.44

IP(EA), eV:

 -8.93(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(2-bromo-4,5-dimethoxyphenyl)-5-[4,5-dimethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpyrazole

Drug info:

PubChemData

Smile

CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

DOS

IR

Vibrations