Geometry & MOs

Info

ID:	7291
PubChem CID:	71949
Reduced:	BrClSN4H18C20 (1)
Stoich.:	ABCD4E18F20 (1)
Weight, g/mol:	460.01241
ΔH_f, kcal/mol:	110.16
Dipole, Da:	6.22
IP(EA), eV:	-9.62(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-7-(2-chlorophenyl)-13-cyclohexyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

Drug info:

PubChemData

Smile

C1CCC(CC1)C2=NN=C3N2C4=C(C=C(S4)Br)C(=NC3)C5=CC=CC=C5Cl

DOS

IR

Vibrations