Geometry & MOs

Info

ID:	312163
PubChem CID:	126603411
Reduced:	Cl4O4F6N18H36C45 (1)
Stoich.:	A4B4C6D18E36F45 (1)
Weight, g/mol:	225.24565
ΔH_f, kcal/mol:	-147.82
Dipole, Da:	12.96
IP(EA), eV:	-9.52(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,5-ditert-butylazocane

Drug info:

Smile

CCNC(=O)C1=C(C(=CC(=C1)Cl)C)NC(=O)C2=CC(=NN2C3=NC=CC(=C3Cl)CC(C)NC(=O)C4=C(C(=CC(=C4)Cl)C)NC(=O)C5=CC(=NN5C6=C(C=CC=N6)Cl)CN7C(=NN=N7)C(F)(F)F)CN8C(=NN=N8)C(F)(F)F

DOS

IR

Vibrations