2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+)

C32H22BN6O6Ru — CID 58120604

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+)

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+) (PubChem CID 58120604) has the molecular formula C32H22BN6O6Ru and a molecular weight of 698.45 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+).

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+)
• PubChem CID: 58120604
• Molecular Formula: C32H22BN6O6Ru
• Molecular Weight: 698.45 g/mol
• Exact Mass: 699.07
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+)
• SMILES: C1=C[N-]B(c2cccc(-c3ccccn3)n2)C=C1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+]
• InChI: InChI=1S/C18H11N3O6.C14H11BN3.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;1-3-10-16-12(6-1)13-7-5-8-14(18-13)15-9-2-4-11-17-15;/h1-8H,(H,22,23)(H,24,25)(H,26,27);1-11H;/q;-1;+1
• InChIKey: SYJLRVYRPITSLQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 190.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.45
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+)?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+) (CID 58120604) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+).

What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+)?

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+) is C1=C[N-]B(c2cccc(-c3ccccn3)n2)C=C1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+].

What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+)?

The InChIKey is SYJLRVYRPITSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O6.C14H11BN3.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;1-3-10-16-12(6-1)13-7-5-8-14(18-13)15-9-2-4-11-17-15;/h1-8H,(H,22,23)(H,24,25)(H,26,27);1-11H;/q;-1;+1.

What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+)?

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+) has a molecular weight of 698.45 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)-1-azanida-2-boracyclohexa-3,5-diene;ruthenium(1+) is sourced from PubChem (CID 58120604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).