Geometry & MOs

Info

ID:

15285

PubChem CID:

435948

Reduced:

ClS2H30C40 (1)

Stoich.:

AB2C30D40 (1)

Weight, g/mol:

609.147746

ΔHf, kcal/mol:

159.34

Dipole, Da:

1.67

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.427119

Charge, e:

 1

Chem-info

IUPAC name:

4-[2-[2-chloro-3-[2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium

Drug info:

PubChemData

Smile

C1CC(=C(C(=CC=C2C=C(SC3=CC=CC=C32)C4=CC=CC=C4)C1)Cl)C=CC5=CC(=[S+]C6=CC=CC=C65)C7=CC=CC=C7

DOS

IR

Vibrations