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

C60H62F6MnN8O4+5 — CID 146899509

IUPAC5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)
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(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+3]
InChIInChI=1S/C60H62F6N8O4.Mn/c1-3-75-33-9-29-71-25-5-13-43(37-71)55-47-17-18-48(67-47)56(44-14-6-26-72(38-44)30-10-34-76-4-2)50-20-22-52(69-50)58(46-16-8-28-74(40-46)32-12-36-78-42-60(64,65)66)54-24-23-53(70-54)57(51-21-19-49(55)68-51)45-15-7-27-73(39-45)31-11-35-77-41-59(61,62)63;/h5-8,13-28,37-40H,3-4,9-12,29-36,41-42H2,1-2H3;/q+2;+3/b55-47-,55-49-,56-48-,56-50-,57-51-,57-53-,58-52-,58-54-;
InChIKeyWRLICCSWVSSIIV-IGODVLIWSA-N
MW1128.13 g/mol
LogP10.52
Rot. Bonds24

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

5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) (PubChem CID 146899509) has the molecular formula C60H62F6MnN8O4+5 and a molecular weight of 1128.13 g/mol. Its IUPAC name is 5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+).

Molecular Properties

Compound Name5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)
PubChem CID146899509
Molecular FormulaC60H62F6MnN8O4+5
Molecular Weight1128.13 g/mol
Exact Mass1127.42
IUPAC Name5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)
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(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+3]
InChIInChI=1S/C60H62F6N8O4.Mn/c1-3-75-33-9-29-71-25-5-13-43(37-71)55-47-17-18-48(67-47)56(44-14-6-26-72(38-44)30-10-34-76-4-2)50-20-22-52(69-50)58(46-16-8-28-74(40-46)32-12-36-78-42-60(64,65)66)54-24-23-53(70-54)57(51-21-19-49(55)68-51)45-15-7-27-73(39-45)31-11-35-77-41-59(61,62)63;/h5-8,13-28,37-40H,3-4,9-12,29-36,41-42H2,1-2H3;/q+2;+3/b55-47-,55-49-,56-48-,56-50-,57-51-,57-53-,58-52-,58-54-;
InChIKeyWRLICCSWVSSIIV-IGODVLIWSA-N
XLogP10.52
TPSA106.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.13
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)?
The IUPAC name of 5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) (CID 146899509) is 5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+).
What is the SMILES notation for 5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)?
The canonical SMILES for 5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) 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(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+3].
What is the InChIKey of 5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)?
The InChIKey is WRLICCSWVSSIIV-IGODVLIWSA-N. The full InChI is InChI=1S/C60H62F6N8O4.Mn/c1-3-75-33-9-29-71-25-5-13-43(37-71)55-47-17-18-48(67-47)56(44-14-6-26-72(38-44)30-10-34-76-4-2)50-20-22-52(69-50)58(46-16-8-28-74(40-46)32-12-36-78-42-60(64,65)66)54-24-23-53(70-54)57(51-21-19-49(55)68-51)45-15-7-27-73(39-45)31-11-35-77-41-59(61,62)63;/h5-8,13-28,37-40H,3-4,9-12,29-36,41-42H2,1-2H3;/q+2;+3/b55-47-,55-49-,56-48-,56-50-,57-51-,57-53-,58-52-,58-54-;.
What are the key properties of 5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+)?
5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) has a molecular weight of 1128.13 g/mol, XLogP of 10.52, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(3+) is sourced from PubChem (CID 146899509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).