Geometry & MOs

Info

ID:	44391
PubChem CID:	10503325
Reduced:	O2N3C27H43 (1)
Stoich.:	A2B3C27D43 (1)
Weight, g/mol:	441.081494
ΔH_f, kcal/mol:	-73.06
Dipole, Da:	5.0
IP(EA), eV:	-9.91(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-6-(4-chlorophenyl)-3-(5-methyl-3-phenylindol-2-ylidene)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Drug info:

PubChemData

Smile

CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)OC4=C[C@@H](CC[C@]34C)N=[N+]=[N-])C

DOS

IR

Vibrations