5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)

C48H38F6MnN8+5 — CID 146899554

IUPAC5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)
SMILESCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(-c4ccc[n+](CC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CC(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+3]
InChIInChI=1S/C48H38F6N8.Mn/c1-3-59-21-5-9-31(25-59)43-35-13-14-36(55-35)44(32-10-6-22-60(4-2)26-32)38-16-18-40(57-38)46(34-12-8-24-62(28-34)30-48(52,53)54)42-20-19-41(58-42)45(39-17-15-37(43)56-39)33-11-7-23-61(27-33)29-47(49,50)51;/h5-28H,3-4,29-30H2,1-2H3;/q+2;+3/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;
InChIKeyZJFVCOXLQLUPOJ-ZNCOPPMJSA-N
MW895.81 g/mol
LogP8.89
Rot. Bonds8

About 5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)

5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) (PubChem CID 146899554) has the molecular formula C48H38F6MnN8+5 and a molecular weight of 895.81 g/mol. Its IUPAC name is 5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+).

Molecular Properties

Compound Name5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)
PubChem CID146899554
Molecular FormulaC48H38F6MnN8+5
Molecular Weight895.81 g/mol
Exact Mass895.25
IUPAC Name5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)
SMILESCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(-c4ccc[n+](CC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CC(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+3]
InChIInChI=1S/C48H38F6N8.Mn/c1-3-59-21-5-9-31(25-59)43-35-13-14-36(55-35)44(32-10-6-22-60(4-2)26-32)38-16-18-40(57-38)46(34-12-8-24-62(28-34)30-48(52,53)54)42-20-19-41(58-42)45(39-17-15-37(43)56-39)33-11-7-23-61(27-33)29-47(49,50)51;/h5-28H,3-4,29-30H2,1-2H3;/q+2;+3/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;
InChIKeyZJFVCOXLQLUPOJ-ZNCOPPMJSA-N
XLogP8.89
TPSA69.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.81
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) with MolForge

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Related Compounds

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Bmx-010
CID 10033875
ZINC;5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methylpyridin-4-ylidene)porphyrin-22-ide
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CID 15771932
(4,4'-Di-tert-butyl-2,2'-bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kappaN)phenyl-kappaC]iridium(III) Hexafluorophosphate
CID 53260182
(4,4'-Di-tert-butyl-2,2'-bipyridine)bis((2-pyridinyl)phenyl)iridium(III) Hexafluorophosphate
CID 60146995
Manganese meso-tetra-(4-methyl-4-pyridinium)porphyrin
CID 49765035
Ni(ii) meso-tetra (4-pyridyl) porphine
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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)?
The IUPAC name of 5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) (CID 146899554) is 5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+).
What is the SMILES notation for 5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)?
The canonical SMILES for 5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) is CC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(-c4ccc[n+](CC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CC(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+3].
What is the InChIKey of 5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)?
The InChIKey is ZJFVCOXLQLUPOJ-ZNCOPPMJSA-N. The full InChI is InChI=1S/C48H38F6N8.Mn/c1-3-59-21-5-9-31(25-59)43-35-13-14-36(55-35)44(32-10-6-22-60(4-2)26-32)38-16-18-40(57-38)46(34-12-8-24-62(28-34)30-48(52,53)54)42-20-19-41(58-42)45(39-17-15-37(43)56-39)33-11-7-23-61(27-33)29-47(49,50)51;/h5-28H,3-4,29-30H2,1-2H3;/q+2;+3/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;.
What are the key properties of 5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)?
5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) has a molecular weight of 895.81 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) is sourced from PubChem (CID 146899554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).