manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride

C48H56Cl5MnN12 — CID 10373834

IUPACmanganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride
SMILESCCN1C=CN(CC)C1=C1C2=N/C(=C(/c3n(CC)cc[n+]3CC)C3=N/C(=C(/c4n(CC)cc[n+]4CC)c4ccc([n-]4)/C(c4n(CC)cc[n+]4CC)=C4/C=CC1=N4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]
InChIInChI=1S/C48H56N12.5ClH.Mn/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6;;;;;;/h17-32H,9-16H2,1-8H3;5*1H;/q+2;;;;;;+3/p-5
InChIKeyXMYHQLIAYLLEKT-UHFFFAOYSA-I
MW1033.26 g/mol
LogP-8.64
Rot. Bonds11

About manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride

manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride (PubChem CID 10373834) has the molecular formula C48H56Cl5MnN12 and a molecular weight of 1033.26 g/mol. Its IUPAC name is manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride.

Molecular Properties

Compound Namemanganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride
PubChem CID10373834
Molecular FormulaC48H56Cl5MnN12
Molecular Weight1033.26 g/mol
Exact Mass1030.26
IUPAC Namemanganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride
SMILESCCN1C=CN(CC)C1=C1C2=N/C(=C(/c3n(CC)cc[n+]3CC)C3=N/C(=C(/c4n(CC)cc[n+]4CC)c4ccc([n-]4)/C(c4n(CC)cc[n+]4CC)=C4/C=CC1=N4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]
InChIInChI=1S/C48H56N12.5ClH.Mn/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6;;;;;;/h17-32H,9-16H2,1-8H3;5*1H;/q+2;;;;;;+3/p-5
InChIKeyXMYHQLIAYLLEKT-UHFFFAOYSA-I
XLogP-8.64
TPSA84.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001033.26
LogP ≤ 5-8.64
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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Frequently Asked Questions

What is the IUPAC name of manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride?
The IUPAC name of manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride (CID 10373834) is manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride.
What is the SMILES notation for manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride?
The canonical SMILES for manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride is CCN1C=CN(CC)C1=C1C2=N/C(=C(/c3n(CC)cc[n+]3CC)C3=N/C(=C(/c4n(CC)cc[n+]4CC)c4ccc([n-]4)/C(c4n(CC)cc[n+]4CC)=C4/C=CC1=N4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3].
What is the InChIKey of manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride?
The InChIKey is XMYHQLIAYLLEKT-UHFFFAOYSA-I. The full InChI is InChI=1S/C48H56N12.5ClH.Mn/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6;;;;;;/h17-32H,9-16H2,1-8H3;5*1H;/q+2;;;;;;+3/p-5.
What are the key properties of manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride?
manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride has a molecular weight of 1033.26 g/mol, XLogP of -8.64, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide;pentachloride is sourced from PubChem (CID 10373834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).