Geometry & MOs

Info

ID:

322110

PubChem CID:

126668674

Reduced:

SO4F8H20C27 (1)

Stoich.:

AB4C8D20E27 (1)

Weight, g/mol:

806.430825

ΔHf, kcal/mol:

-468.89

Dipole, Da:

7.49

IP(EA), eV:

 -9.53(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[3-[4-(dicyanomethylidene)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-2-yl]-3-methylbutyl]pyran-4-ylidene]propanedinitrile

Drug info:

PubChemData

Smile

C1COCCC1C2=C(C=CC(=C2)C(F)(F)F)C3CCOC4=C3C=CC(=C4)S(=O)OC5=C(C(=C(C(=C5F)F)F)F)F

DOS

IR

Vibrations