manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride

C48H44Cl5MnN8 — CID 10033875

IUPACmanganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride
SMILESCCN1C=CC=C/C1=C1/C2=N/C(=C(/c3cccc[n+]3CC)C3=N/C(=C(/c4cccc[n+]4CC)c4ccc([n-]4)/C(c4cccc[n+]4CC)=C4/C=CC1=N4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]
InChIInChI=1S/C48H44N8.5ClH.Mn/c1-5-53-29-13-9-17-41(53)45-33-21-23-35(49-33)46(42-18-10-14-30-54(42)6-2)37-25-27-39(51-37)48(44-20-12-16-32-56(44)8-4)40-28-26-38(52-40)47(36-24-22-34(45)50-36)43-19-11-15-31-55(43)7-3;;;;;;/h9-32H,5-8H2,1-4H3;5*1H;/q+2;;;;;;+3/p-5
InChIKeyUGVOBAHBYOONQU-UHFFFAOYSA-I
MW965.14 g/mol
LogP-7.78
Rot. Bonds7

About manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride

manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride (PubChem CID 10033875) has the molecular formula C48H44Cl5MnN8 and a molecular weight of 965.14 g/mol. Its IUPAC name is manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride.

Molecular Properties

Compound Namemanganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride
PubChem CID10033875
Molecular FormulaC48H44Cl5MnN8
Molecular Weight965.14 g/mol
Exact Mass962.15
IUPAC Namemanganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride
SMILESCCN1C=CC=C/C1=C1/C2=N/C(=C(/c3cccc[n+]3CC)C3=N/C(=C(/c4cccc[n+]4CC)c4ccc([n-]4)/C(c4cccc[n+]4CC)=C4/C=CC1=N4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]
InChIInChI=1S/C48H44N8.5ClH.Mn/c1-5-53-29-13-9-17-41(53)45-33-21-23-35(49-33)46(42-18-10-14-30-54(42)6-2)37-25-27-39(51-37)48(44-20-12-16-32-56(44)8-4)40-28-26-38(52-40)47(36-24-22-34(45)50-36)43-19-11-15-31-55(43)7-3;;;;;;/h9-32H,5-8H2,1-4H3;5*1H;/q+2;;;;;;+3/p-5
InChIKeyUGVOBAHBYOONQU-UHFFFAOYSA-I
XLogP-7.78
TPSA66.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500965.14
LogP ≤ 5-7.78
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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Frequently Asked Questions

What is the IUPAC name of manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride?
The IUPAC name of manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride (CID 10033875) is manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride.
What is the SMILES notation for manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride?
The canonical SMILES for manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride is CCN1C=CC=C/C1=C1/C2=N/C(=C(/c3cccc[n+]3CC)C3=N/C(=C(/c4cccc[n+]4CC)c4ccc([n-]4)/C(c4cccc[n+]4CC)=C4/C=CC1=N4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3].
What is the InChIKey of manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride?
The InChIKey is UGVOBAHBYOONQU-UHFFFAOYSA-I. The full InChI is InChI=1S/C48H44N8.5ClH.Mn/c1-5-53-29-13-9-17-41(53)45-33-21-23-35(49-33)46(42-18-10-14-30-54(42)6-2)37-25-27-39(51-37)48(44-20-12-16-32-56(44)8-4)40-28-26-38(52-40)47(36-24-22-34(45)50-36)43-19-11-15-31-55(43)7-3;;;;;;/h9-32H,5-8H2,1-4H3;5*1H;/q+2;;;;;;+3/p-5.
What are the key properties of manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride?
manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride has a molecular weight of 965.14 g/mol, XLogP of -7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);(20Z)-5,10,15-tris(1-ethylpyridin-1-ium-2-yl)-20-(1-ethyl-2-pyridinylidene)porphyrin-22-ide;pentachloride is sourced from PubChem (CID 10033875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).