Geometry & MOs

Info

ID:

378752

PubChem CID:

134224849

Reduced:

SN3H29C52 (1)

Stoich.:

AB3C29D52 (1)

Weight, g/mol:

667.171834

ΔHf, kcal/mol:

259.4

Dipole, Da:

1.49

IP(EA), eV:

 -8.08(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC3=C(C=C4C5=CC=CC=C5C6=CC=CC=C6C4=C3)N=C2N7C8=C(C9=CC=CC=C9C=C8)C1=C7C=C2C(=C1)C1=C(S2)C2=CC=CC=C2C=C1

DOS

IR

Vibrations