N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride

C85H75ClN7O5RuS2- — CID 158718415

IUPACN,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride
SMILESCCCCCCN(CCCCCC)S(=O)(=O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(SOOOC)cc4)ccnc23)cc1.[Cl-].[Ru].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C37H43N3O5S2.2C24H16N2.ClH.Ru/c1-4-6-8-10-26-40(27-11-9-7-5-2)47(41,42)31-18-14-29(15-19-31)33-23-25-39-37-35(33)21-20-34-32(22-24-38-36(34)37)28-12-16-30(17-13-28)46-45-44-43-3;2*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;;/h12-25H,4-11,26-27H2,1-3H3;2*1-16H;1H;/p-1
InChIKeyIJPNCQZNFNVJSQ-UHFFFAOYSA-M
MW1475.24 g/mol
LogP19.02
Rot. Bonds22

About N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride

N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride (PubChem CID 158718415) has the molecular formula C85H75ClN7O5RuS2- and a molecular weight of 1475.24 g/mol. Its IUPAC name is N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride.

Molecular Properties

Compound NameN,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride
PubChem CID158718415
Molecular FormulaC85H75ClN7O5RuS2-
Molecular Weight1475.24 g/mol
Exact Mass1474.40
IUPAC NameN,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride
SMILESCCCCCCN(CCCCCC)S(=O)(=O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(SOOOC)cc4)ccnc23)cc1.[Cl-].[Ru].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C37H43N3O5S2.2C24H16N2.ClH.Ru/c1-4-6-8-10-26-40(27-11-9-7-5-2)47(41,42)31-18-14-29(15-19-31)33-23-25-39-37-35(33)21-20-34-32(22-24-38-36(34)37)28-12-16-30(17-13-28)46-45-44-43-3;2*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;;/h12-25H,4-11,26-27H2,1-3H3;2*1-16H;1H;/p-1
InChIKeyIJPNCQZNFNVJSQ-UHFFFAOYSA-M
XLogP19.02
TPSA142.41 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.24
LogP ≤ 519.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride?
The IUPAC name of N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride (CID 158718415) is N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride.
What is the SMILES notation for N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride?
The canonical SMILES for N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride is CCCCCCN(CCCCCC)S(=O)(=O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(SOOOC)cc4)ccnc23)cc1.[Cl-].[Ru].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride?
The InChIKey is IJPNCQZNFNVJSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H43N3O5S2.2C24H16N2.ClH.Ru/c1-4-6-8-10-26-40(27-11-9-7-5-2)47(41,42)31-18-14-29(15-19-31)33-23-25-39-37-35(33)21-20-34-32(22-24-38-36(34)37)28-12-16-30(17-13-28)46-45-44-43-3;2*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;;/h12-25H,4-11,26-27H2,1-3H3;2*1-16H;1H;/p-1.
What are the key properties of N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride?
N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride has a molecular weight of 1475.24 g/mol, XLogP of 19.02, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride is sourced from PubChem (CID 158718415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).