Geometry & MOs

Info

ID:

428101

PubChem CID:

135166055

Reduced:

SN4H28C47 (1)

Stoich.:

AB4C28D47 (1)

Weight, g/mol:

653.192569

ΔHf, kcal/mol:

255.97

Dipole, Da:

2.18

IP(EA), eV:

 -8.08(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

10-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-10-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=NC(=NC(=N2)C3=CC(=CC=C3)N4C5=C(C6=CC=CC=C64)C7=C(C=C5)SC8=C7C9=CC=CC=C9C1=CC=CC=C18)C1=CC=CC=C1

DOS

IR

Vibrations