5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+)

C48H53F6MnN8+ — CID 58503647

IUPAC5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+)
SMILESCCN1CCCC(c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(C4CCCN(CC(F)(F)F)C4)c4nc(c(C5CCCN(CC(F)(F)F)C5)c5ccc2[n-]5)C=C4)C=C3)C1.[Mn+2]
InChIInChI=1S/C48H53F6N8.Mn/c1-3-59-21-5-9-31(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;/h5,9,13-21,25,32-34H,3-4,6-8,10-12,22-24,26-30H2,1-2H3;/q-1;+2/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;
InChIKeyCCCHTXVEHZVJKX-ZNCOPPMJSA-N
MW910.93 g/mol
LogP9.57
Rot. Bonds8

About 5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+)

5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+) (PubChem CID 58503647) has the molecular formula C48H53F6MnN8+ and a molecular weight of 910.93 g/mol. Its IUPAC name is 5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+).

Molecular Properties

Compound Name5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+)
PubChem CID58503647
Molecular FormulaC48H53F6MnN8+
Molecular Weight910.93 g/mol
Exact Mass910.37
IUPAC Name5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+)
SMILESCCN1CCCC(c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(C4CCCN(CC(F)(F)F)C4)c4nc(c(C5CCCN(CC(F)(F)F)C5)c5ccc2[n-]5)C=C4)C=C3)C1.[Mn+2]
InChIInChI=1S/C48H53F6N8.Mn/c1-3-59-21-5-9-31(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;/h5,9,13-21,25,32-34H,3-4,6-8,10-12,22-24,26-30H2,1-2H3;/q-1;+2/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;
InChIKeyCCCHTXVEHZVJKX-ZNCOPPMJSA-N
XLogP9.57
TPSA67.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.93
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+)?
The IUPAC name of 5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+) (CID 58503647) is 5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+).
What is the SMILES notation for 5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+)?
The canonical SMILES for 5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+) is CCN1CCCC(c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(C4CCCN(CC(F)(F)F)C4)c4nc(c(C5CCCN(CC(F)(F)F)C5)c5ccc2[n-]5)C=C4)C=C3)C1.[Mn+2].
What is the InChIKey of 5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+)?
The InChIKey is CCCHTXVEHZVJKX-ZNCOPPMJSA-N. The full InChI is InChI=1S/C48H53F6N8.Mn/c1-3-59-21-5-9-31(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;/h5,9,13-21,25,32-34H,3-4,6-8,10-12,22-24,26-30H2,1-2H3;/q-1;+2/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;.
What are the key properties of 5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+)?
5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+) has a molecular weight of 910.93 g/mol, XLogP of 9.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpiperidin-3-yl)-10-(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)piperidin-3-yl]porphyrin-21,23-diide;manganese(2+) is sourced from PubChem (CID 58503647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).