5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+)

C48H35F9MnN8+4 — CID 58503625

IUPAC5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+)
SMILESCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC(F)(F)F)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]
InChIInChI=1S/C48H35F9N8.Mn/c1-2-62-23-7-3-11-38(62)42-30-15-17-32(58-30)43(39-12-4-8-24-63(39)27-46(49,50)51)34-19-21-36(60-34)45(41-14-6-10-26-65(41)29-48(55,56)57)37-22-20-35(61-37)44(33-18-16-31(42)59-33)40-13-5-9-25-64(40)28-47(52,53)54;/h3-26H,2,27-29H2,1H3;/q2*+2
InChIKeyLDCSTGGOLCMISP-UHFFFAOYSA-N
MW949.78 g/mol
LogP9.44
Rot. Bonds8

About 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+)

5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+) (PubChem CID 58503625) has the molecular formula C48H35F9MnN8+4 and a molecular weight of 949.78 g/mol. Its IUPAC name is 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+).

Molecular Properties

Compound Name5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+)
PubChem CID58503625
Molecular FormulaC48H35F9MnN8+4
Molecular Weight949.78 g/mol
Exact Mass949.22
IUPAC Name5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+)
SMILESCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC(F)(F)F)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]
InChIInChI=1S/C48H35F9N8.Mn/c1-2-62-23-7-3-11-38(62)42-30-15-17-32(58-30)43(39-12-4-8-24-63(39)27-46(49,50)51)34-19-21-36(60-34)45(41-14-6-10-26-65(41)29-48(55,56)57)37-22-20-35(61-37)44(33-18-16-31(42)59-33)40-13-5-9-25-64(40)28-47(52,53)54;/h3-26H,2,27-29H2,1H3;/q2*+2
InChIKeyLDCSTGGOLCMISP-UHFFFAOYSA-N
XLogP9.44
TPSA69.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.78
LogP ≤ 59.44
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 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+)?
The IUPAC name of 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+) (CID 58503625) is 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+).
What is the SMILES notation for 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+)?
The canonical SMILES for 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+) is CC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC(F)(F)F)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].
What is the InChIKey of 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+)?
The InChIKey is LDCSTGGOLCMISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35F9N8.Mn/c1-2-62-23-7-3-11-38(62)42-30-15-17-32(58-30)43(39-12-4-8-24-63(39)27-46(49,50)51)34-19-21-36(60-34)45(41-14-6-10-26-65(41)29-48(55,56)57)37-22-20-35(61-37)44(33-18-16-31(42)59-33)40-13-5-9-25-64(40)28-47(52,53)54;/h3-26H,2,27-29H2,1H3;/q2*+2.
What are the key properties of 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+)?
5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+) has a molecular weight of 949.78 g/mol, XLogP of 9.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyridin-1-ium-2-yl)-10,15,20-tris[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-22,24-diide;manganese(2+) is sourced from PubChem (CID 58503625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).