Geometry & MOs

Info

ID:

181840

PubChem CID:

76802302

Reduced:

O2N3C25H27 (2)

Stoich.:

A2B3C25D27 (2)

Weight, g/mol:

472.253338

ΔHf, kcal/mol:

-36.32

Dipole, Da:

4.18

IP(EA), eV:

 -8.7(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C1=NC=C(N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=CN=C(C4)C5CCCN5C(=O)C(C6=CC=CC=C6)N7CCCCC7)N(C)C(=O)C(CC(=O)OC)C8=CC=CC=C8

DOS

IR

Vibrations