Geometry & MOs

Info

ID:

446048

PubChem CID:

135271967

Reduced:

N3S3O14C56H75 (1)

Stoich.:

A3B3C14D56E75 (1)

Weight, g/mol:

242.076536

ΔHf, kcal/mol:

-441.24

Dipole, Da:

10.22

IP(EA), eV:

 -7.86(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5Z)-2,3-bis(ethenyl)-6-methylidene-5-[(2Z)-penta-2,4-dienylidene]thiopyran-4-one

Drug info:

PubChemData

Smile

C[C@H]1C([C@H]([C@H](C(O1)OC2=C(C(=C(C(=C2C)C)C(=O)S[C@H]3CCC(OC3C)ON[C@@H]4C(OC(CC4O)O[C@@H](C#C/C=C\C#C)C\5=C(C(=O)CC(/C5=C/CSSC(C)(C)C6=CC=C(C=C6)N)C)NC)C)OC)OC)O)OC)O

DOS

IR

Vibrations