Geometry & MOs

Info

ID:

428097

PubChem CID:

135166051

Reduced:

SN3H27C46 (1)

Stoich.:

AB3C27D46 (1)

Weight, g/mol:

577.161269

ΔHf, kcal/mol:

245.85

Dipole, Da:

5.49

IP(EA), eV:

 -8.05(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

10-(4-phenylquinazolin-2-yl)-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=CC(=CC=C2)C3=NC(=NC4=CC=CC=C43)N5C6=C(C7=C(C=C6)SC8=CC=CC=C87)C9=C5C1=CC=CC=C1C1=CC=CC=C19

DOS

IR

Vibrations