manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride

C60H68Cl5MnN8 — CID 11251806

IUPACmanganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride
SMILESCCCCCN1C=CC=C/C1=C1\C2=N/C(=C(/c3cccc[n+]3CCCCC)C3=N/C(=C(/c4cccc[n+]4CCCCC)c4ccc([n-]4)/C(c4cccc[n+]4CCCCC)=C4/C=CC1=N4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]
InChIInChI=1S/C60H68N8.5ClH.Mn/c1-5-9-17-37-65-41-21-13-25-53(65)57-45-29-31-47(61-45)58(54-26-14-22-42-66(54)38-18-10-6-2)49-33-35-51(63-49)60(56-28-16-24-44-68(56)40-20-12-8-4)52-36-34-50(64-52)59(48-32-30-46(57)62-48)55-27-15-23-43-67(55)39-19-11-7-3;;;;;;/h13-16,21-36,41-44H,5-12,17-20,37-40H2,1-4H3;5*1H;/q+2;;;;;;+3/p-5
InChIKeyUDTPUQGBFGLSCX-UHFFFAOYSA-I
MW1133.46 g/mol
LogP-3.10
Rot. Bonds19

About manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride

manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride (PubChem CID 11251806) has the molecular formula C60H68Cl5MnN8 and a molecular weight of 1133.46 g/mol. Its IUPAC name is manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride.

Molecular Properties

Compound Namemanganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride
PubChem CID11251806
Molecular FormulaC60H68Cl5MnN8
Molecular Weight1133.46 g/mol
Exact Mass1130.34
IUPAC Namemanganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride
SMILESCCCCCN1C=CC=C/C1=C1\C2=N/C(=C(/c3cccc[n+]3CCCCC)C3=N/C(=C(/c4cccc[n+]4CCCCC)c4ccc([n-]4)/C(c4cccc[n+]4CCCCC)=C4/C=CC1=N4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]
InChIInChI=1S/C60H68N8.5ClH.Mn/c1-5-9-17-37-65-41-21-13-25-53(65)57-45-29-31-47(61-45)58(54-26-14-22-42-66(54)38-18-10-6-2)49-33-35-51(63-49)60(56-28-16-24-44-68(56)40-20-12-8-4)52-36-34-50(64-52)59(48-32-30-46(57)62-48)55-27-15-23-43-67(55)39-19-11-7-3;;;;;;/h13-16,21-36,41-44H,5-12,17-20,37-40H2,1-4H3;5*1H;/q+2;;;;;;+3/p-5
InChIKeyUDTPUQGBFGLSCX-UHFFFAOYSA-I
XLogP-3.10
TPSA66.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001133.46
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride?
The IUPAC name of manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride (CID 11251806) is manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride.
What is the SMILES notation for manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride?
The canonical SMILES for manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride is CCCCCN1C=CC=C/C1=C1\C2=N/C(=C(/c3cccc[n+]3CCCCC)C3=N/C(=C(/c4cccc[n+]4CCCCC)c4ccc([n-]4)/C(c4cccc[n+]4CCCCC)=C4/C=CC1=N4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3].
What is the InChIKey of manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride?
The InChIKey is UDTPUQGBFGLSCX-UHFFFAOYSA-I. The full InChI is InChI=1S/C60H68N8.5ClH.Mn/c1-5-9-17-37-65-41-21-13-25-53(65)57-45-29-31-47(61-45)58(54-26-14-22-42-66(54)38-18-10-6-2)49-33-35-51(63-49)60(56-28-16-24-44-68(56)40-20-12-8-4)52-36-34-50(64-52)59(48-32-30-46(57)62-48)55-27-15-23-43-67(55)39-19-11-7-3;;;;;;/h13-16,21-36,41-44H,5-12,17-20,37-40H2,1-4H3;5*1H;/q+2;;;;;;+3/p-5.
What are the key properties of manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride?
manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride has a molecular weight of 1133.46 g/mol, XLogP of -3.10, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride is sourced from PubChem (CID 11251806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).