Geometry & MOs

Info

ID:

314407

PubChem CID:

126621760

Reduced:

ON4H30C52 (1)

Stoich.:

AB4C30D52 (1)

Weight, g/mol:

612.195011

ΔHf, kcal/mol:

232.82

Dipole, Da:

3.16

IP(EA), eV:

 -8.12(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=NC(=NC5=C4C=CC6=CC=CC=C65)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC3=C1C1=CC=CC=C1O3)C1=CC=CC=C12

DOS

IR

Vibrations