Geometry & MOs

Info

ID:

310444

PubChem CID:

126580433

Reduced:

N3H35C53 (1)

Stoich.:

A3B35C53 (1)

Weight, g/mol:

640.19732

ΔHf, kcal/mol:

367.21

Dipole, Da:

2.47

IP(EA), eV:

 -8.22(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-(4-dibenzothiophen-4-ylphenyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC(=C3)C4=CC=CC=C4)N5C6=CC=CC=C6C7=C5C8=C(C=C7)C9=CC=CC=C9C8(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations