Geometry & MOs

Info

ID:

428056

PubChem CID:

135165908

Reduced:

N5H39C61 (1)

Stoich.:

A5B39C61 (1)

Weight, g/mol:

738.278347

ΔHf, kcal/mol:

313.12

Dipole, Da:

3.03

IP(EA), eV:

 -7.84(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-(3-phenylphenyl)-14-[3-(4-phenylquinazolin-2-yl)phenyl]-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC(=C2)N3C4=C(C5=CC=CC=C53)C6=C(C=C4)N(C7=C6C=CC8=CC=CC=C87)C9=CC=CC(=C9)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations