Geometry & MOs

Info

ID:

428089

PubChem CID:

135166040

Reduced:

NH8C13 (4)

Stoich.:

AB8C13 (4)

Weight, g/mol:

653.192569

ΔHf, kcal/mol:

268.0

Dipole, Da:

2.76

IP(EA), eV:

 -7.85(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC4=CC=CC=C43)N5C6=C(C7=CC=CC=C75)C8=C(C=C6)N(C9=C8C1=CC=CC=C1C1=CC=CC=C19)C1=CC=CC=C1

DOS

IR

Vibrations