manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride

C28H20Cl3MnN6S2 — CID 159329828

IUPACmanganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride
SMILESC[n+]1ccsc1-c1c2nc(cc3ccc([n-]3)c(-c3scc[n+]3C)c3nc(cc4ccc1[n-]4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Mn+3]
InChIInChI=1S/C28H20N6S2.3ClH.Mn/c1-33-11-13-35-27(33)25-21-7-3-17(29-21)15-19-5-9-23(31-19)26(28-34(2)12-14-36-28)24-10-6-20(32-24)16-18-4-8-22(25)30-18;;;;/h3-16H,1-2H3;3*1H;/q;;;;+3/p-3/b17-15-;;;;
InChIKeyLEVJMOASMODLJC-DYFOHJHLSA-K
MW665.94 g/mol
LogP-3.97
Rot. Bonds2

About manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride

manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride (PubChem CID 159329828) has the molecular formula C28H20Cl3MnN6S2 and a molecular weight of 665.94 g/mol. Its IUPAC name is manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride.

Molecular Properties

Compound Namemanganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride
PubChem CID159329828
Molecular FormulaC28H20Cl3MnN6S2
Molecular Weight665.94 g/mol
Exact Mass663.96
IUPAC Namemanganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride
SMILESC[n+]1ccsc1-c1c2nc(cc3ccc([n-]3)c(-c3scc[n+]3C)c3nc(cc4ccc1[n-]4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Mn+3]
InChIInChI=1S/C28H20N6S2.3ClH.Mn/c1-33-11-13-35-27(33)25-21-7-3-17(29-21)15-19-5-9-23(31-19)26(28-34(2)12-14-36-28)24-10-6-20(32-24)16-18-4-8-22(25)30-18;;;;/h3-16H,1-2H3;3*1H;/q;;;;+3/p-3/b17-15-;;;;
InChIKeyLEVJMOASMODLJC-DYFOHJHLSA-K
XLogP-3.97
TPSA61.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.94
LogP ≤ 5-3.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

copper;5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;diiodide
CID 11479903
zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide
CID 10327984
copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde
CID 11319652
iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate
CID 139245295
manganese(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide
CID 59992177
zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
CID 164676402
cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide
CID 172907742
zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide
CID 15975354
zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione
CID 10629153
methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)
CID 135779778
zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide
CID 45257559
zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol
CID 15975643

Frequently Asked Questions

What is the IUPAC name of manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride?
The IUPAC name of manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride (CID 159329828) is manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride.
What is the SMILES notation for manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride?
The canonical SMILES for manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride is C[n+]1ccsc1-c1c2nc(cc3ccc([n-]3)c(-c3scc[n+]3C)c3nc(cc4ccc1[n-]4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Mn+3].
What is the InChIKey of manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride?
The InChIKey is LEVJMOASMODLJC-DYFOHJHLSA-K. The full InChI is InChI=1S/C28H20N6S2.3ClH.Mn/c1-33-11-13-35-27(33)25-21-7-3-17(29-21)15-19-5-9-23(31-19)26(28-34(2)12-14-36-28)24-10-6-20(32-24)16-18-4-8-22(25)30-18;;;;/h3-16H,1-2H3;3*1H;/q;;;;+3/p-3/b17-15-;;;;.
What are the key properties of manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride?
manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride has a molecular weight of 665.94 g/mol, XLogP of -3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride is sourced from PubChem (CID 159329828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).