nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate

C38H46F3N5ORuS — CID 15820323

IUPACnitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.FC(F)(F)C[S-].[N-]=O.[Ru+4]
InChIInChI=1S/C36H44N4.C2H3F3S.NO.Ru/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;3-2(4,5)1-6;1-2;/h17-20H,9-16H2,1-8H3;6H,1H2;;/q-2;;-1;+4/p-1/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;
InChIKeyILQPYFVQVNOGBL-SBYLDBAISA-M
MW778.95 g/mol
LogP10.70
Rot. Bonds8

About nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate

nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate (PubChem CID 15820323) has the molecular formula C38H46F3N5ORuS and a molecular weight of 778.95 g/mol. Its IUPAC name is nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate.

Molecular Properties

Compound Namenitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate
PubChem CID15820323
Molecular FormulaC38H46F3N5ORuS
Molecular Weight778.95 g/mol
Exact Mass779.24
IUPAC Namenitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.FC(F)(F)C[S-].[N-]=O.[Ru+4]
InChIInChI=1S/C36H44N4.C2H3F3S.NO.Ru/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;3-2(4,5)1-6;1-2;/h17-20H,9-16H2,1-8H3;6H,1H2;;/q-2;;-1;+4/p-1/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;
InChIKeyILQPYFVQVNOGBL-SBYLDBAISA-M
XLogP10.70
TPSA93.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate?
The IUPAC name of nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate (CID 15820323) is nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate.
What is the SMILES notation for nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate?
The canonical SMILES for nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate is CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.FC(F)(F)C[S-].[N-]=O.[Ru+4].
What is the InChIKey of nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate?
The InChIKey is ILQPYFVQVNOGBL-SBYLDBAISA-M. The full InChI is InChI=1S/C36H44N4.C2H3F3S.NO.Ru/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;3-2(4,5)1-6;1-2;/h17-20H,9-16H2,1-8H3;6H,1H2;;/q-2;;-1;+4/p-1/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;.
What are the key properties of nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate?
nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate has a molecular weight of 778.95 g/mol, XLogP of 10.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+);2,2,2-trifluoroethanethiolate is sourced from PubChem (CID 15820323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).