manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide

C48H40F4MnN8+4 — CID 142552043

IUPACmanganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide
SMILESFCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CCF)c3ccc([n-]3)c(-c3cccc[n+]3CCF)c3nc(c(-c4cccc[n+]4CCF)c4ccc1[n-]4)C=C3)C=C2.[Mn+2]
InChIInChI=1S/C48H40F4N8.Mn/c49-21-29-57-25-5-1-9-41(57)45-33-13-15-35(53-33)46(42-10-2-6-26-58(42)30-22-50)37-17-19-39(55-37)48(44-12-4-8-28-60(44)32-24-52)40-20-18-38(56-40)47(36-16-14-34(45)54-36)43-11-3-7-27-59(43)31-23-51;/h1-20,25-28H,21-24,29-32H2;/q2*+2
InChIKeyWAGPHYLSGOTNLA-UHFFFAOYSA-N
MW859.83 g/mol
LogP7.61
Rot. Bonds12

About manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide

manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide (PubChem CID 142552043) has the molecular formula C48H40F4MnN8+4 and a molecular weight of 859.83 g/mol. Its IUPAC name is manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide.

Molecular Properties

Compound Namemanganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide
PubChem CID142552043
Molecular FormulaC48H40F4MnN8+4
Molecular Weight859.83 g/mol
Exact Mass859.27
IUPAC Namemanganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide
SMILESFCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CCF)c3ccc([n-]3)c(-c3cccc[n+]3CCF)c3nc(c(-c4cccc[n+]4CCF)c4ccc1[n-]4)C=C3)C=C2.[Mn+2]
InChIInChI=1S/C48H40F4N8.Mn/c49-21-29-57-25-5-1-9-41(57)45-33-13-15-35(53-33)46(42-10-2-6-26-58(42)30-22-50)37-17-19-39(55-37)48(44-12-4-8-28-60(44)32-24-52)40-20-18-38(56-40)47(36-16-14-34(45)54-36)43-11-3-7-27-59(43)31-23-51;/h1-20,25-28H,21-24,29-32H2;/q2*+2
InChIKeyWAGPHYLSGOTNLA-UHFFFAOYSA-N
XLogP7.61
TPSA69.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.83
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide
CID 162483951
2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine
CID 140774636
bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride
CID 160810927
CID 58584371
CID 58584371
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
manganese(2+);5,10,15,20-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
CID 135873916
manganese(3+);5,10,15,20-tetrakis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
CID 135453182
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
CID 170997510
CID 170997510

Frequently Asked Questions

What is the IUPAC name of manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide?
The IUPAC name of manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide (CID 142552043) is manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide.
What is the SMILES notation for manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide?
The canonical SMILES for manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide is FCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CCF)c3ccc([n-]3)c(-c3cccc[n+]3CCF)c3nc(c(-c4cccc[n+]4CCF)c4ccc1[n-]4)C=C3)C=C2.[Mn+2].
What is the InChIKey of manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide?
The InChIKey is WAGPHYLSGOTNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F4N8.Mn/c49-21-29-57-25-5-1-9-41(57)45-33-13-15-35(53-33)46(42-10-2-6-26-58(42)30-22-50)37-17-19-39(55-37)48(44-12-4-8-28-60(44)32-24-52)40-20-18-38(56-40)47(36-16-14-34(45)54-36)43-11-3-7-27-59(43)31-23-51;/h1-20,25-28H,21-24,29-32H2;/q2*+2.
What are the key properties of manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide?
manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide has a molecular weight of 859.83 g/mol, XLogP of 7.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);5,10,15,20-tetrakis[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide is sourced from PubChem (CID 142552043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).