Geometry & MOs

Info

ID:	299422
PubChem CID:	117682885
Reduced:	O4N5C29H33 (1)
Stoich.:	A4B5C29D33 (1)
Weight, g/mol:	478.298414
ΔH_f, kcal/mol:	-73.12
Dipole, Da:	7.48
IP(EA), eV:	-9.04(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[4-[4-[(4-hepta-1,3,5-triynylcyclohexyl)methoxy]cyclohexyl]phenyl]methyl]benzene-1,3-diamine

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C(=O)NCC2CCN(CC2)C3=NC(=NC=C3)C4=CC(=CC=C4)C(=O)N)OCC5CC5

DOS

IR

Vibrations