About manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide
manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide (PubChem CID 5486195) has the molecular formula C44H36MnN8+5
and a molecular weight of 731.77 g/mol. Its IUPAC name is manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide.
Molecular Properties
| Compound Name | manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide |
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| PubChem CID | 5486195 |
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| Molecular Formula | C44H36MnN8+5 |
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| Molecular Weight | 731.77 g/mol |
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| Exact Mass | 731.24 |
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| IUPAC Name | manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide |
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| SMILES | CN1C=CC(=C2C3=N/C(=C(/c4cc[n+](C)cc4)C4=N/C(=C(/c5cc[n+](C)cc5)c5ccc([n-]5)/C(c5cc[n+](C)cc5)=C5/C=CC2=N5)C=C4)C=C3)C=C1.[Mn+3] |
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| InChI | InChI=1S/C44H36N8.Mn/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q+2;+3 |
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| InChIKey | MCUMBUVHIHVYGU-UHFFFAOYSA-N |
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| XLogP | 5.36 |
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| TPSA | 66.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 731.77 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?
The IUPAC name of manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide (CID 5486195) is manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide.
What is the SMILES notation for manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?
The canonical SMILES for manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide is CN1C=CC(=C2C3=N/C(=C(/c4cc[n+](C)cc4)C4=N/C(=C(/c5cc[n+](C)cc5)c5ccc([n-]5)/C(c5cc[n+](C)cc5)=C5/C=CC2=N5)C=C4)C=C3)C=C1.[Mn+3].
What is the InChIKey of manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?
The InChIKey is MCUMBUVHIHVYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N8.Mn/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q+2;+3.
What are the key properties of manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?
manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide has a molecular weight of 731.77 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide is sourced from PubChem (CID 5486195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).