5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide

C156H141F15Mn3N24O4+12 — CID 163887102

IUPAC5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide
SMILESCCOCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCOCC)c4)c4ccc([n-]4)c(-c4ccc[n+](CCCOCC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CCCOCC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.CC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(-c4ccc[n+](CC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CC(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)c1.CC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC)c3ccc([n-]3)c(-c3cccc[n+]3CC(F)(F)F)c3nc(c(-c4cccc[n+]4CC(F)(F)F)c4ccc1[n-]4)C=C3)C=C2.[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/C60H65F3N8O4.2C48H38F6N8.3Mn/c1-4-72-35-11-31-68-27-7-15-44(39-68)56-48-19-21-50(64-48)57(45-16-8-28-69(40-45)32-12-36-73-5-2)52-23-25-54(66-52)59(47-18-10-30-71(42-47)34-14-38-75-43-60(61,62)63)55-26-24-53(67-55)58(51-22-20-49(56)65-51)46-17-9-29-70(41-46)33-13-37-74-6-3;1-3-59-21-5-9-31(25-59)43-35-13-14-36(55-35)44(32-10-6-22-60(4-2)26-32)38-16-18-40(57-38)46(34-12-8-24-62(28-34)30-48(52,53)54)42-20-19-41(58-42)45(39-17-15-37(43)56-39)33-11-7-23-61(27-33)29-47(49,50)51;1-3-59-25-9-5-13-39(59)43-31-17-18-32(55-31)44(40-14-6-10-26-60(40)4-2)34-20-22-36(57-34)46(42-16-8-12-28-62(42)30-48(52,53)54)38-24-23-37(58-38)45(35-21-19-33(43)56-35)41-15-7-11-27-61(41)29-47(49,50)51;;;/h7-10,15-30,39-42H,4-6,11-14,31-38,43H2,1-3H3;2*5-28H,3-4,29-30H2,1-2H3;;;/q6*+2/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-;43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;;;;
InChIKeyNWEHDEOVRUUJJL-SVZTXFKRSA-N
MW2865.79 g/mol
LogP27.77
Rot. Bonds40

About 5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide

5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide (PubChem CID 163887102) has the molecular formula C156H141F15Mn3N24O4+12 and a molecular weight of 2865.79 g/mol. Its IUPAC name is 5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide.

Molecular Properties

Compound Name5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide
PubChem CID163887102
Molecular FormulaC156H141F15Mn3N24O4+12
Molecular Weight2865.79 g/mol
Exact Mass2863.94
IUPAC Name5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide
SMILESCCOCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCOCC)c4)c4ccc([n-]4)c(-c4ccc[n+](CCCOCC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CCCOCC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.CC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(-c4ccc[n+](CC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CC(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)c1.CC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC)c3ccc([n-]3)c(-c3cccc[n+]3CC(F)(F)F)c3nc(c(-c4cccc[n+]4CC(F)(F)F)c4ccc1[n-]4)C=C3)C=C2.[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/C60H65F3N8O4.2C48H38F6N8.3Mn/c1-4-72-35-11-31-68-27-7-15-44(39-68)56-48-19-21-50(64-48)57(45-16-8-28-69(40-45)32-12-36-73-5-2)52-23-25-54(66-52)59(47-18-10-30-71(42-47)34-14-38-75-43-60(61,62)63)55-26-24-53(67-55)58(51-22-20-49(56)65-51)46-17-9-29-70(41-46)33-13-37-74-6-3;1-3-59-21-5-9-31(25-59)43-35-13-14-36(55-35)44(32-10-6-22-60(4-2)26-32)38-16-18-40(57-38)46(34-12-8-24-62(28-34)30-48(52,53)54)42-20-19-41(58-42)45(39-17-15-37(43)56-39)33-11-7-23-61(27-33)29-47(49,50)51;1-3-59-25-9-5-13-39(59)43-31-17-18-32(55-31)44(40-14-6-10-26-60(40)4-2)34-20-22-36(57-34)46(42-16-8-12-28-62(42)30-48(52,53)54)38-24-23-37(58-38)45(35-21-19-33(43)56-35)41-15-7-11-27-61(41)29-47(49,50)51;;;/h7-10,15-30,39-42H,4-6,11-14,31-38,43H2,1-3H3;2*5-28H,3-4,29-30H2,1-2H3;;;/q6*+2/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-;43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;;;;
InChIKeyNWEHDEOVRUUJJL-SVZTXFKRSA-N
XLogP27.77
TPSA245.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms202
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002865.79
LogP ≤ 527.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide?
The IUPAC name of 5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide (CID 163887102) is 5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide.
What is the SMILES notation for 5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide?
The canonical SMILES for 5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide is CCOCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCOCC)c4)c4ccc([n-]4)c(-c4ccc[n+](CCCOCC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CCCOCC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.CC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(-c4ccc[n+](CC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CC(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)c1.CC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC)c3ccc([n-]3)c(-c3cccc[n+]3CC(F)(F)F)c3nc(c(-c4cccc[n+]4CC(F)(F)F)c4ccc1[n-]4)C=C3)C=C2.[Mn+2].[Mn+2].[Mn+2].
What is the InChIKey of 5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide?
The InChIKey is NWEHDEOVRUUJJL-SVZTXFKRSA-N. The full InChI is InChI=1S/C60H65F3N8O4.2C48H38F6N8.3Mn/c1-4-72-35-11-31-68-27-7-15-44(39-68)56-48-19-21-50(64-48)57(45-16-8-28-69(40-45)32-12-36-73-5-2)52-23-25-54(66-52)59(47-18-10-30-71(42-47)34-14-38-75-43-60(61,62)63)55-26-24-53(67-55)58(51-22-20-49(56)65-51)46-17-9-29-70(41-46)33-13-37-74-6-3;1-3-59-21-5-9-31(25-59)43-35-13-14-36(55-35)44(32-10-6-22-60(4-2)26-32)38-16-18-40(57-38)46(34-12-8-24-62(28-34)30-48(52,53)54)42-20-19-41(58-42)45(39-17-15-37(43)56-39)33-11-7-23-61(27-33)29-47(49,50)51;1-3-59-25-9-5-13-39(59)43-31-17-18-32(55-31)44(40-14-6-10-26-60(40)4-2)34-20-22-36(57-34)46(42-16-8-12-28-62(42)30-48(52,53)54)38-24-23-37(58-38)45(35-21-19-33(43)56-35)41-15-7-11-27-61(41)29-47(49,50)51;;;/h7-10,15-30,39-42H,4-6,11-14,31-38,43H2,1-3H3;2*5-28H,3-4,29-30H2,1-2H3;;;/q6*+2/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-;43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;;;;.
What are the key properties of 5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide?
5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide has a molecular weight of 2865.79 g/mol, XLogP of 27.77, 40 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide is sourced from PubChem (CID 163887102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).