Geometry & MOs

Info

ID:

343310

PubChem CID:

127266483

Reduced:

ON3S3H42C48 (1)

Stoich.:

AB3C3D42E48 (1)

Weight, g/mol:

636.18478

ΔHf, kcal/mol:

144.62

Dipole, Da:

6.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.141508

Charge, e:

 0

Chem-info

IUPAC name:

2-(3,4-dimethoxyphenyl)-4-[[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylidene]-1,3-oxazol-5-one

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)C=CC3=CC=CC=C3)SC1=CC(=C4C(=O)[N+](=C(S4)/C=C\5/N(C(=C(S5)C6=CC=CC=C6)C7=CC=CC=C7)CC)CC)C8=CC=CC=C8

DOS

IR

Vibrations