manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide

C40H40MnN12+5 — CID 140518785

About manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide

manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide (PubChem CID 140518785) has the molecular formula C40H40MnN12+5 and a molecular weight of 743.78 g/mol. Its IUPAC name is manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide.

Molecular Properties

• Compound Name: manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide
• PubChem CID: 140518785
• Molecular Formula: C40H40MnN12+5
• Molecular Weight: 743.78 g/mol
• Exact Mass: 743.29
• IUPAC Name: manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide
• SMILES: Cn1cc(-c2c3nc(c(-c4cn(C)[n+](C)c4)c4ccc([n-]4)c(-c4cn(C)[n+](C)c4)c4nc(c(-c5cn(C)[n+](C)c5)c5ccc2[n-]5)C=C4)C=C3)c[n+]1C.[Mn+3]
• InChI: InChI=1S/C40H40N12.Mn/c1-45-17-25(18-46(45)2)37-29-9-11-31(41-29)38(26-19-47(3)48(4)20-26)33-13-15-35(43-33)40(28-23-51(7)52(8)24-28)36-16-14-34(44-36)39(32-12-10-30(37)42-32)27-21-49(5)50(6)22-27;/h9-24H,1-8H3;/q+2;+3/b37-29-,37-30-,38-31-,38-33-,39-32-,39-34-,40-35-,40-36-
• InChIKey: JLHKESMEYYNCHX-UVCRCORPSA-N
• XLogP: 3.23
• TPSA: 89.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.78
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide?

The IUPAC name of manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide (CID 140518785) is manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide.

What is the SMILES notation for manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide?

The canonical SMILES for manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide is Cn1cc(-c2c3nc(c(-c4cn(C)[n+](C)c4)c4ccc([n-]4)c(-c4cn(C)[n+](C)c4)c4nc(c(-c5cn(C)[n+](C)c5)c5ccc2[n-]5)C=C4)C=C3)c[n+]1C.[Mn+3].

What is the InChIKey of manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide?

The InChIKey is JLHKESMEYYNCHX-UVCRCORPSA-N. The full InChI is InChI=1S/C40H40N12.Mn/c1-45-17-25(18-46(45)2)37-29-9-11-31(41-29)38(26-19-47(3)48(4)20-26)33-13-15-35(43-33)40(28-23-51(7)52(8)24-28)36-16-14-34(44-36)39(32-12-10-30(37)42-32)27-21-49(5)50(6)22-27;/h9-24H,1-8H3;/q+2;+3/b37-29-,37-30-,38-31-,38-33-,39-32-,39-34-,40-35-,40-36-;.

What are the key properties of manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide?

manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide has a molecular weight of 743.78 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for manganese(3+);5,10,15,20-tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)porphyrin-22,24-diide is sourced from PubChem (CID 140518785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).