Geometry & MOs

Info

ID:

378639

PubChem CID:

134224733

Reduced:

S2N3H23C42 (1)

Stoich.:

A2B3C23D42 (1)

Weight, g/mol:

643.171834

ΔHf, kcal/mol:

228.65

Dipole, Da:

2.11

IP(EA), eV:

 -8.14(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(4-phenylphenyl)-2-(12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)-[1]benzofuro[2,3-b]pyrazine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2C3=NC4=C(C5=CC=CC=C5S4)N=C3N6C7=CC=CC=C7C8=C6C=C9C1=C(C2=CC=CC=C2C=C1)SC9=C8

DOS

IR

Vibrations