Geometry & MOs

Info

ID:

329532

PubChem CID:

126737873

Reduced:

NSH31C46 (1)

Stoich.:

ABC31D46 (1)

Weight, g/mol:

693.187484

ΔHf, kcal/mol:

177.47

Dipole, Da:

1.87

IP(EA), eV:

 -8.04(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=C(C=C(C=C2)C3=CC4=C(C=C3)C5=C(N4C6=CC=CC=C6)C7=C(C8=CC=CC=C85)C9=C(C=C7)SC1=CC=CC=C19)C

DOS

IR

Vibrations