Geometry & MOs

Info

ID:

427490

PubChem CID:

135159339

Reduced:

NS2C49H49 (1)

Stoich.:

AB2C49D49 (1)

Weight, g/mol:

650.2967

ΔHf, kcal/mol:

105.72

Dipole, Da:

3.07

IP(EA), eV:

 -8.09(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[6-(3,4-dihydropyridin-6-yl)-2,10'a-dimethylspiro[1,2,5,6-tetrahydroxanthene-9,9'-5,6,7,9a-tetrahydro-4aH-xanthene]-3'-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3(C4C=CC(CC4SC5=CC=CC=C53)C6CCCC7=C6C8=CC=CC=C8N7C9=CC=CC=C9)C1=C(S2)CCC(C1)C1=CC=CCC1

DOS

IR

Vibrations