Geometry & MOs

Info

ID:

441193

PubChem CID:

135233521

Reduced:

N3H35C53 (1)

Stoich.:

A3B35C53 (1)

Weight, g/mol:

689.283098

ΔHf, kcal/mol:

237.74

Dipole, Da:

1.74

IP(EA), eV:

 -7.86(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

18-phenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-18-azahexacyclo[13.11.0.02,11.04,9.017,25.019,24]hexacosa-1(26),2,4,6,8,10,15,17(25),19,21,23-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=CC=CC=C3NC2C4=CC=C(C5=CC=CC=C45)N6C7=C(C=C8C9=CC=CC=C9N(C8=C7)C1=CC=CC=C1)C1=C6C2=CC=CC=C2C=C1

DOS

IR

Vibrations