Geometry & MOs

Info

ID:

427482

PubChem CID:

135159300

Reduced:

O2N3H43C47 (1)

Stoich.:

A2B3C43D47 (1)

Weight, g/mol:

686.387229

ΔHf, kcal/mol:

95.06

Dipole, Da:

4.67

IP(EA), eV:

 -7.88(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9aS)-9-cyclohexa-2,4-dien-1-yl-1-[6-(1,2,3,6-tetrahydropyridin-2-yl)spiro[1,2,4a,8a,9a,10a-hexahydroxanthene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-yl]-1,2,4a,9a-tetrahydrocarbazole

Drug info:

PubChemData

Smile

C/C=C\C1=C(N(C2=CC=CC=C21)C3=CC4=C(C=C3)C5(C6=C(C=C(CC6)C7CC=CC(C7)/C(=C/C=C\N)/C)OC8=CC=CC=C85)C9=CC=CC=C9O4)N

DOS

IR

Vibrations