Geometry & MOs

Info

ID:

428087

PubChem CID:

135166017

Reduced:

N5H41C65 (1)

Stoich.:

A5B41C65 (1)

Weight, g/mol:

829.284161

ΔHf, kcal/mol:

334.17

Dipole, Da:

2.61

IP(EA), eV:

 -8.09(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

10-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-phenyl-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)N5C6=C(C7=CC=CC=C75)C8=C(C=C6)N(C9=C8C1=CC=CC=C1C1=CC=CC=C19)C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations