3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)

C41H55N5ORuS — CID 134928607

IUPAC3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)
SMILESCC(C)CC[S-].CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[N-]=O.[Ru+4]
InChIInChI=1S/C36H44N4.C5H12S.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;1-5(2)3-4-6;1-2;/h17-20H,9-16H2,1-8H3;5-6H,3-4H2,1-2H3;;/q-2;;-1;+4/p-1/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;
InChIKeyDJIBVJPEZRXXDG-SBYLDBAISA-M
MW767.06 g/mol
LogP11.18
Rot. Bonds10

About 3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)

3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+) (PubChem CID 134928607) has the molecular formula C41H55N5ORuS and a molecular weight of 767.06 g/mol. Its IUPAC name is 3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+).

Molecular Properties

Compound Name3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)
PubChem CID134928607
Molecular FormulaC41H55N5ORuS
Molecular Weight767.06 g/mol
Exact Mass767.32
IUPAC Name3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)
SMILESCC(C)CC[S-].CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[N-]=O.[Ru+4]
InChIInChI=1S/C36H44N4.C5H12S.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;1-5(2)3-4-6;1-2;/h17-20H,9-16H2,1-8H3;5-6H,3-4H2,1-2H3;;/q-2;;-1;+4/p-1/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;
InChIKeyDJIBVJPEZRXXDG-SBYLDBAISA-M
XLogP11.18
TPSA93.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.06
LogP ≤ 511.18
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 3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)?
The IUPAC name of 3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+) (CID 134928607) is 3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+).
What is the SMILES notation for 3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)?
The canonical SMILES for 3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+) is CC(C)CC[S-].CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[N-]=O.[Ru+4].
What is the InChIKey of 3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)?
The InChIKey is DJIBVJPEZRXXDG-SBYLDBAISA-M. The full InChI is InChI=1S/C36H44N4.C5H12S.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;1-5(2)3-4-6;1-2;/h17-20H,9-16H2,1-8H3;5-6H,3-4H2,1-2H3;;/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 3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)?
3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+) has a molecular weight of 767.06 g/mol, XLogP of 11.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+) is sourced from PubChem (CID 134928607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).