bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate

C48H40F12N10O8P2Ru2 — CID 138455538

About bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate

bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate (PubChem CID 138455538) has the molecular formula C48H40F12N10O8P2Ru2 and a molecular weight of 1376.97 g/mol. Its IUPAC name is bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate.

Molecular Properties

• Compound Name: bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate
• PubChem CID: 138455538
• Molecular Formula: C48H40F12N10O8P2Ru2
• Molecular Weight: 1376.97 g/mol
• Exact Mass: 1378.04
• IUPAC Name: bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate
• SMILES: Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.N#N.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.[Ru+3].[Ru+3]
• InChI: InChI=1S/2C12H8N2O4.4C6H7N.2F6P.N2.2Ru/c2*15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;4*1-6-2-4-7-5-3-6;2*1-7(2,3,4,5)6;1-2;;/h2*1-6H,(H,15,16)(H,17,18);4*2-5H,1H3;;;;;/q;;;;;;2*-1;;2*+3/p-4
• InChIKey: SJXIOESYHDGRQM-UHFFFAOYSA-J
• XLogP: 10.09
• TPSA: 311.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.97
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate?

The IUPAC name of bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate (CID 138455538) is bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate.

What is the SMILES notation for bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate?

The canonical SMILES for bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate is Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.N#N.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.[Ru+3].[Ru+3].

What is the InChIKey of bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate?

The InChIKey is SJXIOESYHDGRQM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2O4.4C6H7N.2F6P.N2.2Ru/c2*15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;4*1-6-2-4-7-5-3-6;2*1-7(2,3,4,5)6;1-2;;/h2*1-6H,(H,15,16)(H,17,18);4*2-5H,1H3;;;;;/q;;;;;;2*-1;;2*+3/p-4.

What are the key properties of bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate?

bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate has a molecular weight of 1376.97 g/mol, XLogP of 10.09, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);tetrakis(4-methylpyridine);molecular nitrogen;bis(ruthenium(3+));dihexafluorophosphate is sourced from PubChem (CID 138455538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).