Geometry & MOs

Info

ID:

190026

PubChem CID:

77943440

Reduced:

O5N9C49H51 (1)

Stoich.:

A5B9C49D51 (1)

Weight, g/mol:

375.236228

ΔHf, kcal/mol:

-54.09

Dipole, Da:

6.78

IP(EA), eV:

 -9.12(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(3,3-dimethylbut-1-enyl)-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole

Drug info:

PubChemData

Smile

CC(=O)N1CCN(C(C1)C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C7=CC=CC=C7)NC(=O)N8CCOCC8)C(=O)CC9=CC=CC=C9

DOS

IR

Vibrations