Geometry & MOs

Info

ID:

314358

PubChem CID:

126621701

Reduced:

NOSH19C34 (1)

Stoich.:

ABCD19E34 (1)

Weight, g/mol:

578.156518

ΔHf, kcal/mol:

125.57

Dipole, Da:

1.37

IP(EA), eV:

 -8.04(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC5=C(C=C4)OC6=CC=CC=C65)C=C7C(=C3)C=CC8=C7SC9=CC=CC=C89

DOS

IR

Vibrations