manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

C46H38MnN8O4+3 — CID 140518776

About manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 140518776) has the molecular formula C46H38MnN8O4+3 and a molecular weight of 821.80 g/mol. Its IUPAC name is manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

• Compound Name: manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
• PubChem CID: 140518776
• Molecular Formula: C46H38MnN8O4+3
• Molecular Weight: 821.80 g/mol
• Exact Mass: 821.24
• IUPAC Name: manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2c3nc(c(-c4n(C)cc[n+]4C)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5n(C)cc[n+]5C)c5ccc2[n-]5)C=C4)C=C3)cc1.[Mn+3]
• InChI: InChI=1S/C46H38N8O4.Mn/c1-51-23-24-52(2)43(51)41-35-19-15-31(47-35)39(27-7-11-29(12-8-27)45(55)57-5)33-17-21-37(49-33)42(44-53(3)25-26-54(44)4)38-22-18-34(50-38)40(32-16-20-36(41)48-32)28-9-13-30(14-10-28)46(56)58-6;/h7-26H,1-6H3;/q;+3/b39-31-,39-33-,40-32-,40-34-,41-35+,41-36+,42-37+,42-38+
• InChIKey: KIOAZYBPVRASPG-DQWUJRTFSA-N
• XLogP: 6.48
• TPSA: 124.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.80
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?

The IUPAC name of manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (CID 140518776) is manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.

What is the SMILES notation for manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?

The canonical SMILES for manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4n(C)cc[n+]4C)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5n(C)cc[n+]5C)c5ccc2[n-]5)C=C4)C=C3)cc1.[Mn+3].

What is the InChIKey of manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?

The InChIKey is KIOAZYBPVRASPG-DQWUJRTFSA-N. The full InChI is InChI=1S/C46H38N8O4.Mn/c1-51-23-24-52(2)43(51)41-35-19-15-31(47-35)39(27-7-11-29(12-8-27)45(55)57-5)33-17-21-37(49-33)42(44-53(3)25-26-54(44)4)38-22-18-34(50-38)40(32-16-20-36(41)48-32)28-9-13-30(14-10-28)46(56)58-6;/h7-26H,1-6H3;/q;+3/b39-31-,39-33-,40-32-,40-34-,41-35+,41-36+,42-37+,42-38+;.

What are the key properties of manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?

manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 821.80 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 140518776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).