manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide

C56H48F12MnN8+4 — CID 162483951

IUPACmanganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide
SMILESFC(F)(F)CCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CCCC(F)(F)F)c3ccc([n-]3)c(-c3cccc[n+]3CCCC(F)(F)F)c3nc(c(-c4cccc[n+]4CCCC(F)(F)F)c4ccc1[n-]4)C=C3)C=C2.[Mn+2]
InChIInChI=1S/C56H48F12N8.Mn/c57-53(58,59)25-9-33-73-29-5-1-13-45(73)49-37-17-19-39(69-37)50(46-14-2-6-30-74(46)34-10-26-54(60,61)62)41-21-23-43(71-41)52(48-16-4-8-32-76(48)36-12-28-56(66,67)68)44-24-22-42(72-44)51(40-20-18-38(49)70-40)47-15-3-7-31-75(47)35-11-27-55(63,64)65;/h1-8,13-24,29-32H,9-12,25-28,33-36H2;/q2*+2
InChIKeyWFCSAMUFAGHBEQ-UHFFFAOYSA-N
MW1115.97 g/mol
LogP13.10
Rot. Bonds16

About manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide

manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide (PubChem CID 162483951) has the molecular formula C56H48F12MnN8+4 and a molecular weight of 1115.97 g/mol. Its IUPAC name is manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide.

Molecular Properties

Compound Namemanganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide
PubChem CID162483951
Molecular FormulaC56H48F12MnN8+4
Molecular Weight1115.97 g/mol
Exact Mass1115.32
IUPAC Namemanganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide
SMILESFC(F)(F)CCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CCCC(F)(F)F)c3ccc([n-]3)c(-c3cccc[n+]3CCCC(F)(F)F)c3nc(c(-c4cccc[n+]4CCCC(F)(F)F)c4ccc1[n-]4)C=C3)C=C2.[Mn+2]
InChIInChI=1S/C56H48F12N8.Mn/c57-53(58,59)25-9-33-73-29-5-1-13-45(73)49-37-17-19-39(69-37)50(46-14-2-6-30-74(46)34-10-26-54(60,61)62)41-21-23-43(71-41)52(48-16-4-8-32-76(48)36-12-28-56(66,67)68)44-24-22-42(72-44)51(40-20-18-38(49)70-40)47-15-3-7-31-75(47)35-11-27-55(63,64)65;/h1-8,13-24,29-32H,9-12,25-28,33-36H2;/q2*+2
InChIKeyWFCSAMUFAGHBEQ-UHFFFAOYSA-N
XLogP13.10
TPSA69.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.97
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide?
The IUPAC name of manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide (CID 162483951) is manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide.
What is the SMILES notation for manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide?
The canonical SMILES for manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide is FC(F)(F)CCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CCCC(F)(F)F)c3ccc([n-]3)c(-c3cccc[n+]3CCCC(F)(F)F)c3nc(c(-c4cccc[n+]4CCCC(F)(F)F)c4ccc1[n-]4)C=C3)C=C2.[Mn+2].
What is the InChIKey of manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide?
The InChIKey is WFCSAMUFAGHBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48F12N8.Mn/c57-53(58,59)25-9-33-73-29-5-1-13-45(73)49-37-17-19-39(69-37)50(46-14-2-6-30-74(46)34-10-26-54(60,61)62)41-21-23-43(71-41)52(48-16-4-8-32-76(48)36-12-28-56(66,67)68)44-24-22-42(72-44)51(40-20-18-38(49)70-40)47-15-3-7-31-75(47)35-11-27-55(63,64)65;/h1-8,13-24,29-32H,9-12,25-28,33-36H2;/q2*+2.
What are the key properties of manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide?
manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide has a molecular weight of 1115.97 g/mol, XLogP of 13.10, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);5,10,15,20-tetrakis[1-(4,4,4-trifluorobutyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide is sourced from PubChem (CID 162483951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).