bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide

C68H52N16O8Ru3 — CID 22950220

About bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide

bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide (PubChem CID 22950220) has the molecular formula C68H52N16O8Ru3 and a molecular weight of 1524.48 g/mol. Its IUPAC name is bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide.

Molecular Properties

• Compound Name: bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide
• PubChem CID: 22950220
• Molecular Formula: C68H52N16O8Ru3
• Molecular Weight: 1524.48 g/mol
• Exact Mass: 1526.13
• IUPAC Name: bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide
• SMILES: O=C(O)c1ccnc(-c2cc(COO)ccn2)c1.O=C(O)c1ccnc(-c2cc(COO)ccn2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ru+2].[Ru+2].[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/2C12H10N2O4.4C10H8N2.4CN.3Ru/c2*15-12(16)9-2-4-14-11(6-9)10-5-8(7-18-17)1-3-13-10;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-2;;;/h2*1-6,17H,7H2,(H,15,16);4*1-8H;;;;;;;/q;;;;;;4*-1;;2*+2
• InChIKey: DVTPLDWYLALRGX-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 383.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.48
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?

The IUPAC name of bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide (CID 22950220) is bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide.

What is the SMILES notation for bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?

The canonical SMILES for bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide is O=C(O)c1ccnc(-c2cc(COO)ccn2)c1.O=C(O)c1ccnc(-c2cc(COO)ccn2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ru+2].[Ru+2].[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?

The InChIKey is DVTPLDWYLALRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10N2O4.4C10H8N2.4CN.3Ru/c2*15-12(16)9-2-4-14-11(6-9)10-5-8(7-18-17)1-3-13-10;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-2;;;/h2*1-6,17H,7H2,(H,15,16);4*1-8H;;;;;;;/q;;;;;;4*-1;;2*+2.

What are the key properties of bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?

bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide has a molecular weight of 1524.48 g/mol, XLogP of 12.62, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide is sourced from PubChem (CID 22950220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).