pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate

C106H69N22O32Ru4S7 — CID 160689182

IUPACpentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate
SMILESCC(=O)C=C(C)O.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccncc1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+3].[Ru]
InChIInChI=1S/2C14H8N2O4.5C12H8N2O4.C6H5NO2.C5H8O2.7CNS.4Ru/c2*17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;5*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;8-6(9)5-1-3-7-4-2-5;1-4(6)3-5(2)7;7*2-1-3;;;;/h2*1-6H,(H,17,18)(H,19,20);5*1-6H,(H,15,16)(H,17,18);1-4H,(H,8,9);3,6H,1-2H3;;;;;;;;;;;/q;;;;;;;;;7*-1;;2*+2;+3
InChIKeySZWVCMZRSDYKLP-UHFFFAOYSA-N
MW2791.59 g/mol
LogP18.48
Rot. Bonds21

About pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate

pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate (PubChem CID 160689182) has the molecular formula C106H69N22O32Ru4S7 and a molecular weight of 2791.59 g/mol. Its IUPAC name is pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate.

Molecular Properties

Compound Namepentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate
PubChem CID160689182
Molecular FormulaC106H69N22O32Ru4S7
Molecular Weight2791.59 g/mol
Exact Mass2792.87
IUPAC Namepentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate
SMILESCC(=O)C=C(C)O.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccncc1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+3].[Ru]
InChIInChI=1S/2C14H8N2O4.5C12H8N2O4.C6H5NO2.C5H8O2.7CNS.4Ru/c2*17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;5*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;8-6(9)5-1-3-7-4-2-5;1-4(6)3-5(2)7;7*2-1-3;;;;/h2*1-6H,(H,17,18)(H,19,20);5*1-6H,(H,15,16)(H,17,18);1-4H,(H,8,9);3,6H,1-2H3;;;;;;;;;;;/q;;;;;;;;;7*-1;;2*+2;+3
InChIKeySZWVCMZRSDYKLP-UHFFFAOYSA-N
XLogP18.48
TPSA946.25 Ų
H-Bond Donors16
H-Bond Acceptors39
Rotatable Bonds21
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002791.59
LogP ≤ 518.48
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Sodium;europium(3+);4-hydroxy-4-(9-phenylcarbazol-3-yl)but-2-en-2-olate;4-oxo-4-(9-phenylcarbazol-3-yl)but-2-en-2-olate;bis(1,10-phenanthroline);1,1,1-trifluoro-4-oxo-4-(9-phenylcarbazol-3-yl)but-2-en-2-olate;4,4,4-trifluoro-1-(9-phenylcarbazol-3-yl)butane-1,3-dione;hydroxide
CID 160669466
Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
tris(dibenzoylmethanido)(o-phenanthroline)europium(III)
CID 139065699
Bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate
CID 139147831
Ethanol;bis(manganese(2+));bis(2-methylbenzoate);tetrakis(1,10-phenanthroline);diperchlorate
CID 139162433
Anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline)
CID 139197517
Tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate
CID 139197745
Dicopper;bis(2-(3-carboxylato-1-oxidopyridin-1-ium-2-yl)-1-oxidopyridin-1-ium-3-carboxylate);bis(1,10-phenanthroline);decahydrate
CID 139199413
Dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline)
CID 139205966
Dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate
CID 139207076
[Aqua(pyridine-2,6-dicarboxylato-kappa^3^N,O,O')(1,10-phenanthroline-kappa^2^N,N')nickel(II)] monohydrate
CID 168309041
Bis[bis(1,10-phenanthroline-kappa^2^N,N')\ (pentafluorobenzenecarboxylato)nitratomanganese(II)] [bis(1,10-phenanthroline-kappa^2^N,N')dinitratomanganese(II)]
CID 168309246

Frequently Asked Questions

What is the IUPAC name of pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate?
The IUPAC name of pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate (CID 160689182) is pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate.
What is the SMILES notation for pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate?
The canonical SMILES for pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate is CC(=O)C=C(C)O.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccncc1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+3].[Ru].
What is the InChIKey of pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate?
The InChIKey is SZWVCMZRSDYKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8N2O4.5C12H8N2O4.C6H5NO2.C5H8O2.7CNS.4Ru/c2*17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;5*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;8-6(9)5-1-3-7-4-2-5;1-4(6)3-5(2)7;7*2-1-3;;;;/h2*1-6H,(H,17,18)(H,19,20);5*1-6H,(H,15,16)(H,17,18);1-4H,(H,8,9);3,6H,1-2H3;;;;;;;;;;;/q;;;;;;;;;7*-1;;2*+2;+3.
What are the key properties of pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate?
pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate has a molecular weight of 2791.59 g/mol, XLogP of 18.48, 21 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline-4,7-dicarboxylic acid);pyridine-4-carboxylic acid;ruthenium;bis(ruthenium(2+));ruthenium(3+);heptaisothiocyanate is sourced from PubChem (CID 160689182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).