manganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride

C64H76Cl5MnN8O4 — CID 91826280

IUPACmanganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride
SMILESCCCCOCCN1C=CC=C/C1=C1/C2=N/C(=C(/c3cccc[n+]3CCOCCCC)C3=N/C(=C(/c4cccc[n+]4CCOCCCC)c4ccc([n-]4)/C(c4cccc[n+]4CCOCCCC)=C4/C=CC1=N4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]
InChIInChI=1S/C64H76N8O4.5ClH.Mn/c1-5-9-41-73-45-37-69-33-17-13-21-57(69)61-49-25-27-51(65-49)62(58-22-14-18-34-70(58)38-46-74-42-10-6-2)53-29-31-55(67-53)64(60-24-16-20-36-72(60)40-48-76-44-12-8-4)56-32-30-54(68-56)63(52-28-26-50(61)66-52)59-23-15-19-35-71(59)39-47-75-43-11-7-3;;;;;;/h13-36H,5-12,37-48H2,1-4H3;5*1H;/q+2;;;;;;+3/p-5
InChIKeyFVIXMTYHFFAYDY-UHFFFAOYSA-I
MW1253.57 g/mol
LogP-4.59
Rot. Bonds27

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

manganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride (PubChem CID 91826280) has the molecular formula C64H76Cl5MnN8O4 and a molecular weight of 1253.57 g/mol. Its IUPAC name is manganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride.

Molecular Properties

Compound Namemanganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride
PubChem CID91826280
Molecular FormulaC64H76Cl5MnN8O4
Molecular Weight1253.57 g/mol
Exact Mass1250.38
IUPAC Namemanganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride
SMILESCCCCOCCN1C=CC=C/C1=C1/C2=N/C(=C(/c3cccc[n+]3CCOCCCC)C3=N/C(=C(/c4cccc[n+]4CCOCCCC)c4ccc([n-]4)/C(c4cccc[n+]4CCOCCCC)=C4/C=CC1=N4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]
InChIInChI=1S/C64H76N8O4.5ClH.Mn/c1-5-9-41-73-45-37-69-33-17-13-21-57(69)61-49-25-27-51(65-49)62(58-22-14-18-34-70(58)38-46-74-42-10-6-2)53-29-31-55(67-53)64(60-24-16-20-36-72(60)40-48-76-44-12-8-4)56-32-30-54(68-56)63(52-28-26-50(61)66-52)59-23-15-19-35-71(59)39-47-75-43-11-7-3;;;;;;/h13-36H,5-12,37-48H2,1-4H3;5*1H;/q+2;;;;;;+3/p-5
InChIKeyFVIXMTYHFFAYDY-UHFFFAOYSA-I
XLogP-4.59
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001253.57
LogP ≤ 5-4.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride?
The IUPAC name of manganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride (CID 91826280) is manganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride.
What is the SMILES notation for manganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride?
The canonical SMILES for manganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride is CCCCOCCN1C=CC=C/C1=C1/C2=N/C(=C(/c3cccc[n+]3CCOCCCC)C3=N/C(=C(/c4cccc[n+]4CCOCCCC)c4ccc([n-]4)/C(c4cccc[n+]4CCOCCCC)=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-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride?
The InChIKey is FVIXMTYHFFAYDY-UHFFFAOYSA-I. The full InChI is InChI=1S/C64H76N8O4.5ClH.Mn/c1-5-9-41-73-45-37-69-33-17-13-21-57(69)61-49-25-27-51(65-49)62(58-22-14-18-34-70(58)38-46-74-42-10-6-2)53-29-31-55(67-53)64(60-24-16-20-36-72(60)40-48-76-44-12-8-4)56-32-30-54(68-56)63(52-28-26-50(61)66-52)59-23-15-19-35-71(59)39-47-75-43-11-7-3;;;;;;/h13-36H,5-12,37-48H2,1-4H3;5*1H;/q+2;;;;;;+3/p-5.
What are the key properties of manganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride?
manganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride has a molecular weight of 1253.57 g/mol, XLogP of -4.59, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);(20Z)-5,10,15-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-butoxyethyl)-2-pyridinylidene]porphyrin-22-ide;pentachloride is sourced from PubChem (CID 91826280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).