Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium
C145H98N27O20Ru5-5 — CID 146681169
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACpentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium
SMILESO=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.[Ru].[Ru].[Ru].[Ru].[Ru].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/5C17H11N3O4.6C10H8N2.5Ru/c5*21-16(22)14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(20-13)17(23)24;6*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;;/h5*1-9H,(H,21,22)(H,23,24);6*1-8H;;;;;/p-5
InChIKeyOJYRLKFUPHJCOF-UHFFFAOYSA-I
MW3043.90 g/mol
LogP19.19
Rot. Bonds26
About Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium
Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium (PubChem CID 146681169) has the molecular formula C145H98N27O20Ru5-5 and a molecular weight of 3043.90 g/mol. Its IUPAC name is pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium.
Molecular Properties
| Compound Name | Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium |
|---|---|
| PubChem CID | 146681169 |
| Molecular Formula | C145H98N27O20Ru5-5 |
| Molecular Weight | 3043.90 g/mol |
| Exact Mass | 3046.27 |
| IUPAC Name | pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium |
| SMILES | O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.[Ru].[Ru].[Ru].[Ru].[Ru].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1 |
| InChI | InChI=1S/5C17H11N3O4.6C10H8N2.5Ru/c5*21-16(22)14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(20-13)17(23)24;6*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;;/h5*1-9H,(H,21,22)(H,23,24);6*1-8H;;;;;/p-5 |
| InChIKey | OJYRLKFUPHJCOF-UHFFFAOYSA-I |
| XLogP | 19.19 |
| TPSA | 735.18 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 197 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3043.90 |
| LogP ≤ 5 | 19.19 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 42 |
Frequently Asked Questions
What is the IUPAC name of Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium?
The IUPAC name of Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium (CID 146681169) is pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium.
What is the SMILES notation for Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium?
The canonical SMILES for Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium is O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.[Ru].[Ru].[Ru].[Ru].[Ru].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium?
The InChIKey is OJYRLKFUPHJCOF-UHFFFAOYSA-I. The full InChI is InChI=1S/5C17H11N3O4.6C10H8N2.5Ru/c5*21-16(22)14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(20-13)17(23)24;6*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;;/h5*1-9H,(H,21,22)(H,23,24);6*1-8H;;;;;/p-5.
What are the key properties of Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium?
Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium has a molecular weight of 3043.90 g/mol, XLogP of 19.19, 26 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for Pentakis(6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate);hexakis(4-pyridin-4-ylpyridine);ruthenium is sourced from PubChem (CID 146681169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146681169 — identifiers, structure, computed properties (public domain)
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