Geometry & MOs

Info

ID:

378095

PubChem CID:

134224166

Reduced:

N3H20C26 (2)

Stoich.:

A3B20C26 (2)

Weight, g/mol:

551.199762

ΔHf, kcal/mol:

267.43

Dipole, Da:

2.89

IP(EA), eV:

 -8.67(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[4-(3-benzyl-3H-indol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1N(C3C2C=CC=C3)C4=NC(=NC(=N4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7C(C)C8=NC(=CC(=N8)C9=CC=CC=C9)C1=CC=CC=C1

DOS

IR

Vibrations