Geometry & MOs

Info

ID:

324698

PubChem CID:

126678149

Reduced:

ON4H34C52 (1)

Stoich.:

AB4C34D52 (1)

Weight, g/mol:

778.273262

ΔHf, kcal/mol:

227.84

Dipole, Da:

4.69

IP(EA), eV:

 -8.04(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-(3-phenylphenyl)-12-[4-(4-phenylquinazolin-2-yl)phenyl]-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2C=C(NC(=N2)C3=CC(=CC=C3)N4C5=C(C6=C4C7=C(C=C6)OC8=CC=CC=C87)C9=C(C=C5)C1=CC=CC=C1N9C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations