iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide

C44H36FeN8+4 — CID 25200058

About iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide

iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide (PubChem CID 25200058) has the molecular formula C44H36FeN8+4 and a molecular weight of 732.67 g/mol. Its IUPAC name is iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide.

Molecular Properties

• Compound Name: iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide
• PubChem CID: 25200058
• Molecular Formula: C44H36FeN8+4
• Molecular Weight: 732.67 g/mol
• Exact Mass: 732.24
• IUPAC Name: iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide
• 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.[Fe+2]
• InChI: InChI=1S/C44H36N8.Fe/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;/q2*+2
• InChIKey: UKOUTQOYJGCLRJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 66.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.67
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?

The IUPAC name of iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide (CID 25200058) is iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide.

What is the SMILES notation for iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?

The canonical SMILES for iron(2+);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.[Fe+2].

What is the InChIKey of iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?

The InChIKey is UKOUTQOYJGCLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N8.Fe/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;/q2*+2.

What are the key properties of iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?

iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide has a molecular weight of 732.67 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 iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide is sourced from PubChem (CID 25200058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).