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

C44H32MnN6O4S2+3 — CID 140563351

IUPACmanganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4scc[n+]4C)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5scc[n+]5C)c5ccc2[n-]5)C=C4)C=C3)cc1.[Mn+3]
InChIInChI=1S/C44H32N6O4S2.Mn/c1-49-21-23-55-41(49)39-33-17-13-29(45-33)37(25-5-9-27(10-6-25)43(51)53-3)31-15-19-35(47-31)40(42-50(2)22-24-56-42)36-20-16-32(48-36)38(30-14-18-34(39)46-30)26-7-11-28(12-8-26)44(52)54-4;/h5-24H,1-4H3;/q;+3/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+;
InChIKeyLTWRKAYUAUCGGZ-ZETOMPDBSA-N
MW827.85 g/mol
LogP7.92
Rot. Bonds6

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

manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 140563351) has the molecular formula C44H32MnN6O4S2+3 and a molecular weight of 827.85 g/mol. Its IUPAC name is manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

Compound Namemanganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate
PubChem CID140563351
Molecular FormulaC44H32MnN6O4S2+3
Molecular Weight827.85 g/mol
Exact Mass827.13
IUPAC Namemanganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4scc[n+]4C)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5scc[n+]5C)c5ccc2[n-]5)C=C4)C=C3)cc1.[Mn+3]
InChIInChI=1S/C44H32N6O4S2.Mn/c1-49-21-23-55-41(49)39-33-17-13-29(45-33)37(25-5-9-27(10-6-25)43(51)53-3)31-15-19-35(47-31)40(42-50(2)22-24-56-42)36-20-16-32(48-36)38(30-14-18-34(39)46-30)26-7-11-28(12-8-26)44(52)54-4;/h5-24H,1-4H3;/q;+3/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+;
InChIKeyLTWRKAYUAUCGGZ-ZETOMPDBSA-N
XLogP7.92
TPSA114.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.85
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate
CID 58187913
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Manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate
CID 59049272
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CID 90893540
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CID 118212042
2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde
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CID 135964699

Frequently Asked Questions

What is the IUPAC name of manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate?
The IUPAC name of manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate (CID 140563351) is manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate.
What is the SMILES notation for manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate?
The canonical SMILES for manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4scc[n+]4C)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5scc[n+]5C)c5ccc2[n-]5)C=C4)C=C3)cc1.[Mn+3].
What is the InChIKey of manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate?
The InChIKey is LTWRKAYUAUCGGZ-ZETOMPDBSA-N. The full InChI is InChI=1S/C44H32N6O4S2.Mn/c1-49-21-23-55-41(49)39-33-17-13-29(45-33)37(25-5-9-27(10-6-25)43(51)53-3)31-15-19-35(47-31)40(42-50(2)22-24-56-42)36-20-16-32(48-36)38(30-14-18-34(39)46-30)26-7-11-28(12-8-26)44(52)54-4;/h5-24H,1-4H3;/q;+3/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+;.
What are the key properties of manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate?
manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 827.85 g/mol, XLogP of 7.92, 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-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 140563351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).