5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+)

C48H35F9MnN8+5 — CID 146899556

IUPAC5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+)
SMILESCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC(F)(F)F)c3ccc([n-]3)c(-c3cccc[n+]3CC(F)(F)F)c3nc(c(-c4cccc[n+]4CC(F)(F)F)c4ccc1[n-]4)C=C3)C=C2.[Mn+3]
InChIInChI=1S/C48H35F9N8.Mn/c1-2-62-23-7-3-11-38(62)42-30-15-17-32(58-30)43(39-12-4-8-24-63(39)27-46(49,50)51)34-19-21-36(60-34)45(41-14-6-10-26-65(41)29-48(55,56)57)37-22-20-35(61-37)44(33-18-16-31(42)59-33)40-13-5-9-25-64(40)28-47(52,53)54;/h3-26H,2,27-29H2,1H3;/q+2;+3
InChIKeyAKNMSMTYMDWWMN-UHFFFAOYSA-N
MW949.78 g/mol
LogP9.44
Rot. Bonds8

About 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+)

5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+) (PubChem CID 146899556) has the molecular formula C48H35F9MnN8+5 and a molecular weight of 949.78 g/mol. Its IUPAC name is 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+).

Molecular Properties

Compound Name5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+)
PubChem CID146899556
Molecular FormulaC48H35F9MnN8+5
Molecular Weight949.78 g/mol
Exact Mass949.22
IUPAC Name5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+)
SMILESCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC(F)(F)F)c3ccc([n-]3)c(-c3cccc[n+]3CC(F)(F)F)c3nc(c(-c4cccc[n+]4CC(F)(F)F)c4ccc1[n-]4)C=C3)C=C2.[Mn+3]
InChIInChI=1S/C48H35F9N8.Mn/c1-2-62-23-7-3-11-38(62)42-30-15-17-32(58-30)43(39-12-4-8-24-63(39)27-46(49,50)51)34-19-21-36(60-34)45(41-14-6-10-26-65(41)29-48(55,56)57)37-22-20-35(61-37)44(33-18-16-31(42)59-33)40-13-5-9-25-64(40)28-47(52,53)54;/h3-26H,2,27-29H2,1H3;/q+2;+3
InChIKeyAKNMSMTYMDWWMN-UHFFFAOYSA-N
XLogP9.44
TPSA69.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.78
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+) with MolForge

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Related Compounds

tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
(5Z,9Z,14Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin
CID 136037251
Bmx-010
CID 10033875
Zinc tetra(4-N-methylpyridyl)porphine
CID 4547397
Manganese meso-tetra-(4-methyl-4-pyridinium)porphyrin
CID 49765035
ZINC;5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methylpyridin-4-ylidene)porphyrin-22-ide
CID 5489106
Ni(ii) meso-tetra (4-pyridyl) porphine
CID 4129663
Gold-tetramethylpyridiumylporphyrin
CID 5743153
ZINC;5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide;tetrachloride
CID 17749161
5,10,15,20-Tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin
CID 54221614
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+)?
The IUPAC name of 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+) (CID 146899556) is 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+).
What is the SMILES notation for 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+)?
The canonical SMILES for 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+) is CC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC(F)(F)F)c3ccc([n-]3)c(-c3cccc[n+]3CC(F)(F)F)c3nc(c(-c4cccc[n+]4CC(F)(F)F)c4ccc1[n-]4)C=C3)C=C2.[Mn+3].
What is the InChIKey of 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+)?
The InChIKey is AKNMSMTYMDWWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35F9N8.Mn/c1-2-62-23-7-3-11-38(62)42-30-15-17-32(58-30)43(39-12-4-8-24-63(39)27-46(49,50)51)34-19-21-36(60-34)45(41-14-6-10-26-65(41)29-48(55,56)57)37-22-20-35(61-37)44(33-18-16-31(42)59-33)40-13-5-9-25-64(40)28-47(52,53)54;/h3-26H,2,27-29H2,1H3;/q+2;+3.
What are the key properties of 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+)?
5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+) has a molecular weight of 949.78 g/mol, XLogP of 9.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(3+) is sourced from PubChem (CID 146899556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).