bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride

C97H104Cl5Mn2N20+3 — CID 160810927

IUPACbis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride
SMILESC.CC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC)c3ccc([n-]3)c(-c3cccc[n+]3CC)c3nc(c(-c4cccc[n+]4CC)c4ccc1[n-]4)C=C3)C=C2.CCn1cc[n+](CC)c1-c1c2nc(c(-c3n(CC)cc[n+]3CC)c3ccc([n-]3)c(-c3n(CC)cc[n+]3CC)c3nc(c(-c4n(CC)cc[n+]4CC)c4ccc1[n-]4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+2].[Mn+2]
InChIInChI=1S/C48H56N12.C48H44N8.CH4.5ClH.2Mn/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;1-5-53-29-13-9-17-41(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;;;;;;;;/h17-32H,9-16H2,1-8H3;9-32H,5-8H2,1-4H3;1H4;5*1H;;/q2*+2;;;;;;;2*+2/p-5
InChIKeyOZBRRTMJSGDQDT-UHFFFAOYSA-I
MW1837.18 g/mol
LogP0.56
Rot. Bonds20

About bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride

bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride (PubChem CID 160810927) has the molecular formula C97H104Cl5Mn2N20+3 and a molecular weight of 1837.18 g/mol. Its IUPAC name is bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride.

Molecular Properties

Compound Namebis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride
PubChem CID160810927
Molecular FormulaC97H104Cl5Mn2N20+3
Molecular Weight1837.18 g/mol
Exact Mass1833.59
IUPAC Namebis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride
SMILESC.CC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC)c3ccc([n-]3)c(-c3cccc[n+]3CC)c3nc(c(-c4cccc[n+]4CC)c4ccc1[n-]4)C=C3)C=C2.CCn1cc[n+](CC)c1-c1c2nc(c(-c3n(CC)cc[n+]3CC)c3ccc([n-]3)c(-c3n(CC)cc[n+]3CC)c3nc(c(-c4n(CC)cc[n+]4CC)c4ccc1[n-]4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+2].[Mn+2]
InChIInChI=1S/C48H56N12.C48H44N8.CH4.5ClH.2Mn/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;1-5-53-29-13-9-17-41(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;;;;;;;;/h17-32H,9-16H2,1-8H3;9-32H,5-8H2,1-4H3;1H4;5*1H;;/q2*+2;;;;;;;2*+2/p-5
InChIKeyOZBRRTMJSGDQDT-UHFFFAOYSA-I
XLogP0.56
TPSA158.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms124
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001837.18
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride?
The IUPAC name of bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride (CID 160810927) is bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride.
What is the SMILES notation for bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride?
The canonical SMILES for bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride is C.CC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC)c3ccc([n-]3)c(-c3cccc[n+]3CC)c3nc(c(-c4cccc[n+]4CC)c4ccc1[n-]4)C=C3)C=C2.CCn1cc[n+](CC)c1-c1c2nc(c(-c3n(CC)cc[n+]3CC)c3ccc([n-]3)c(-c3n(CC)cc[n+]3CC)c3nc(c(-c4n(CC)cc[n+]4CC)c4ccc1[n-]4)C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+2].[Mn+2].
What is the InChIKey of bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride?
The InChIKey is OZBRRTMJSGDQDT-UHFFFAOYSA-I. The full InChI is InChI=1S/C48H56N12.C48H44N8.CH4.5ClH.2Mn/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;1-5-53-29-13-9-17-41(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;;;;;;;;/h17-32H,9-16H2,1-8H3;9-32H,5-8H2,1-4H3;1H4;5*1H;;/q2*+2;;;;;;;2*+2/p-5.
What are the key properties of bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride?
bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride has a molecular weight of 1837.18 g/mol, XLogP of 0.56, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride is sourced from PubChem (CID 160810927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).