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

C48H56MnN12+5 — CID 135391028

IUPACmanganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide
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.[Mn+3]
InChIInChI=1S/C48H56N12.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;/q+2;+3
InChIKeyXPJDUEMHUTZIJZ-UHFFFAOYSA-N
MW856.00 g/mol
LogP6.34
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

manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide (PubChem CID 135391028) has the molecular formula C48H56MnN12+5 and a molecular weight of 856.00 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.

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
PubChem CID135391028
Molecular FormulaC48H56MnN12+5
Molecular Weight856.00 g/mol
Exact Mass855.41
IUPAC Namemanganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide
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.[Mn+3]
InChIInChI=1S/C48H56N12.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;/q+2;+3
InChIKeyXPJDUEMHUTZIJZ-UHFFFAOYSA-N
XLogP6.34
TPSA84.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.00
LogP ≤ 56.34
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?
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 (CID 135391028) is manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide.
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?
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 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.[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?
The InChIKey is XPJDUEMHUTZIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N12.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;/q+2;+3.
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?
manganese(3+);5,10,15-tris(1,3-diethylimidazol-1-ium-2-yl)-20-(1,3-diethylimidazol-2-ylidene)porphyrin-22-ide has a molecular weight of 856.00 g/mol, XLogP of 6.34, 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 is sourced from PubChem (CID 135391028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).