Geometry & MOs

Info

ID:	162040
PubChem CID:	57393416
Reduced:	N2F3H19C27 (1)
Stoich.:	A2B3C19D27 (1)
Weight, g/mol:	544.44379
ΔH_f, kcal/mol:	-53.26
Dipole, Da:	4.89
IP(EA), eV:	-8.69(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[1-[3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(F)(F)F

DOS

IR

Vibrations