Geometry & MOs

Info

ID:

329509

PubChem CID:

126737708

Reduced:

OSN4H24C45 (1)

Stoich.:

ABC4D24E45 (1)

Weight, g/mol:

692.203468

ΔHf, kcal/mol:

229.39

Dipole, Da:

3.01

IP(EA), eV:

 -8.22(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

19-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)-9-thia-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C2C=C3C(=CC2=C1)C4=C(N=C(N=C4O3)N5C6=CC=CC=C6C7=C5C8=C(C=C7)C9=C(C1=CC=CC=C18)SC1=CC=CC=C19)C1=CN=CC=C1

DOS

IR

Vibrations