Geometry & MOs

Info

ID:

329545

PubChem CID:

126737985

Reduced:

O2N3H27C50 (1)

Stoich.:

A2B3C27D50 (1)

Weight, g/mol:

677.192569

ΔHf, kcal/mol:

201.35

Dipole, Da:

3.18

IP(EA), eV:

 -8.21(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

19-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C2C(=NC(=N3)N4C5=CC=CC=C5C6=C4C7=C(C=C6)C8=C(C9=CC=CC=C97)OC1=CC=CC=C18)C1=CC2=C(C=C1)OC1=CC=CC=C12

DOS

IR

Vibrations