4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate

C40H24N6O8RuS2 — CID 58089459

IUPAC4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
SMILESN#C[S-].O=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(=O)O)cc4)ccnc23)cc1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C26H16N2O4.C12H8N2O4.CHNS.CNS.Ru/c29-25(30)17-5-1-15(2-6-17)19-11-13-27-23-21(19)9-10-22-20(12-14-28-24(22)23)16-3-7-18(8-4-16)26(31)32;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-14H,(H,29,30)(H,31,32);1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
InChIKeyAJPHTMUSJFMDSJ-UHFFFAOYSA-M
MW881.87 g/mol
LogP7.72
Rot. Bonds7

About 4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate

4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58089459) has the molecular formula C40H24N6O8RuS2 and a molecular weight of 881.87 g/mol. Its IUPAC name is 4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

Compound Name4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
PubChem CID58089459
Molecular FormulaC40H24N6O8RuS2
Molecular Weight881.87 g/mol
Exact Mass882.01
IUPAC Name4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
SMILESN#C[S-].O=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(=O)O)cc4)ccnc23)cc1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C26H16N2O4.C12H8N2O4.CHNS.CNS.Ru/c29-25(30)17-5-1-15(2-6-17)19-11-13-27-23-21(19)9-10-22-20(12-14-28-24(22)23)16-3-7-18(8-4-16)26(31)32;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-14H,(H,29,30)(H,31,32);1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
InChIKeyAJPHTMUSJFMDSJ-UHFFFAOYSA-M
XLogP7.72
TPSA246.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.87
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

11-Carboxydipyrido[3,2-a:2',3'-c]phenazine
CID 11221079
1,10-Phenanthroline-4,7-dicarboxylic acid
CID 12011615
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239
Iron(II) phenanthrolinate
CID 14491537
3-(1,10-Phenanthrolin-2-yl)phthalic acid
CID 90981152
ZINC phenanthrolinate
CID 129680858
Copper phenanthrolinate
CID 129735529
Copper(i) bis(1,10-phenanthrolinate)
CID 129761104
Iron(III) tris-(1,10-phenanthrolinate)
CID 129761151
Ruthenium phenanthrolinate
CID 129801043
Cadmium phenanthrolinate
CID 129818634
Iron(II) tris-(1,10-phenanthrolinate) perchlorate
CID 129849860

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The IUPAC name of 4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58089459) is 4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.
What is the SMILES notation for 4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The canonical SMILES for 4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is N#C[S-].O=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(=O)O)cc4)ccnc23)cc1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The InChIKey is AJPHTMUSJFMDSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H16N2O4.C12H8N2O4.CHNS.CNS.Ru/c29-25(30)17-5-1-15(2-6-17)19-11-13-27-23-21(19)9-10-22-20(12-14-28-24(22)23)16-3-7-18(8-4-16)26(31)32;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-14H,(H,29,30)(H,31,32);1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1.
What are the key properties of 4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 881.87 g/mol, XLogP of 7.72, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58089459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).