Geometry & MOs

Info

ID:	311572
PubChem CID:	126593862
Reduced:	NOC13H15 (1)
Stoich.:	ABC13D15 (1)
Weight, g/mol:	1062.311441
ΔH_f, kcal/mol:	-23.31
Dipole, Da:	2.15
IP(EA), eV:	-8.33(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4,9,14-tris(4-tert-butylphenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=CC(=C2C=C(N(C2=C1)C)C(=O)C)C

DOS

IR

Vibrations