Geometry & MOs

Info

ID:	11202
PubChem CID:	111819
Reduced:	Cl2N4C42H59 (1)
Stoich.:	A2B4C42D59 (1)
Weight, g/mol:	689.411678
ΔH_f, kcal/mol:	269.04
Dipole, Da:	3.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.281884
Charge, e:	-1

Chem-info

IUPAC name:

12-henicosyl-13-methyl-21,22-dihydroporphyrin;chloride;hydrochloride

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCCCC1=C(C2=NC1=CC3=CC=C(N3)C=C4C=CC(=CC5=NC(=C2)C=C5)N4)C.Cl.[Cl-]

DOS

IR

Vibrations