Geometry & MOs

Info

ID:

310442

PubChem CID:

126580416

Reduced:

N5H33C53 (1)

Stoich.:

A5B33C53 (1)

Weight, g/mol:

739.273596

ΔHf, kcal/mol:

303.35

Dipole, Da:

5.26

IP(EA), eV:

 -8.23(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC(=CC=C3)N4C5=CC=CC=C5C6=CC7=C(C=C64)C8=CC=CC=C8C7(C9=CC=CC=C9)C1=CC=CC=C1)C1=CC=CC(=C1)C#N

DOS

IR

Vibrations