potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide

C58H87FeKN8O6+2 — CID 57404140

IUPACpotassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
SMILESC1COCC[NH+]2CCOCCOCC[NH+](CCO1)CCOCCOCC2.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.Cc1ncc[n-]1.[Fe+2].[K+]
InChIInChI=1S/C36H44N4.C18H36N2O6.C4H5N2.Fe.K/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20;1-4-5-2-3-6-4;;/h17-20H,9-16H2,1-8H3;1-18H2;2-3H,1H3;;/q-2;;-1;+2;+1/p+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;
InChIKeySFBYRIOAFVIPGI-NKACYDBVSA-P
MW1087.33 g/mol
LogP3.52
Rot. Bonds8

About potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide

potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide (PubChem CID 57404140) has the molecular formula C58H87FeKN8O6+2 and a molecular weight of 1087.33 g/mol. Its IUPAC name is potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide.

Molecular Properties

Compound Namepotassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
PubChem CID57404140
Molecular FormulaC58H87FeKN8O6+2
Molecular Weight1087.33 g/mol
Exact Mass1086.57
IUPAC Namepotassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
SMILESC1COCC[NH+]2CCOCCOCC[NH+](CCO1)CCOCCOCC2.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.Cc1ncc[n-]1.[Fe+2].[K+]
InChIInChI=1S/C36H44N4.C18H36N2O6.C4H5N2.Fe.K/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20;1-4-5-2-3-6-4;;/h17-20H,9-16H2,1-8H3;1-18H2;2-3H,1H3;;/q-2;;-1;+2;+1/p+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;
InChIKeySFBYRIOAFVIPGI-NKACYDBVSA-P
XLogP3.52
TPSA145.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001087.33
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
The IUPAC name of potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide (CID 57404140) is potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide.
What is the SMILES notation for potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
The canonical SMILES for potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide is C1COCC[NH+]2CCOCCOCC[NH+](CCO1)CCOCCOCC2.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.Cc1ncc[n-]1.[Fe+2].[K+].
What is the InChIKey of potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
The InChIKey is SFBYRIOAFVIPGI-NKACYDBVSA-P. The full InChI is InChI=1S/C36H44N4.C18H36N2O6.C4H5N2.Fe.K/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20;1-4-5-2-3-6-4;;/h17-20H,9-16H2,1-8H3;1-18H2;2-3H,1H3;;/q-2;;-1;+2;+1/p+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;.
What are the key properties of potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide has a molecular weight of 1087.33 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;iron(2+);2-methylimidazol-3-ide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide is sourced from PubChem (CID 57404140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).