Geometry & MOs

Info

ID:	377252
PubChem CID:	134223297
Reduced:	BrNH20C27 (1)
Stoich.:	ABC20D27 (1)
Weight, g/mol:	427.00303
ΔH_f, kcal/mol:	100.89
Dipole, Da:	3.44
IP(EA), eV:	-7.9(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-19-phenyl-3-thia-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)Br)C3=C1C4=C5C(=CC=CC5=C3)C=CN4C6=CC=CC=C6)C

DOS

IR

Vibrations