2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate

C44H37F12N9O6P2Ru — CID 139250787

About 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate

2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate (PubChem CID 139250787) has the molecular formula C44H37F12N9O6P2Ru and a molecular weight of 1178.83 g/mol. Its IUPAC name is 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate.

Molecular Properties

• Compound Name: 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate
• PubChem CID: 139250787
• Molecular Formula: C44H37F12N9O6P2Ru
• Molecular Weight: 1178.83 g/mol
• Exact Mass: 1179.12
• IUPAC Name: 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate
• SMILES: F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O.O=C(O)c1ccnc(-c2cc(C(=O)Nc3cc4cccnc4c4ncccc34)ccn2)c1.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C24H15N5O3.2C10H8N2.2F6P.3H2O.Ru/c30-23(15-5-9-25-19(12-15)20-13-16(24(31)32)6-10-26-20)29-18-11-14-3-1-7-27-21(14)22-17(18)4-2-8-28-22;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;;;;/h1-13H,(H,29,30)(H,31,32);2*1-8H;;;3*1H2;/q;;;2*-1;;;;+2
• InChIKey: HQHSWPZNCWEHRM-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 264.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.83
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate?

The IUPAC name of 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate (CID 139250787) is 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate.

What is the SMILES notation for 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate?

The canonical SMILES for 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O.O=C(O)c1ccnc(-c2cc(C(=O)Nc3cc4cccnc4c4ncccc34)ccn2)c1.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate?

The InChIKey is HQHSWPZNCWEHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5O3.2C10H8N2.2F6P.3H2O.Ru/c30-23(15-5-9-25-19(12-15)20-13-16(24(31)32)6-10-26-20)29-18-11-14-3-1-7-27-21(14)22-17(18)4-2-8-28-22;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;;;;/h1-13H,(H,29,30)(H,31,32);2*1-8H;;;3*1H2;/q;;;2*-1;;;;+2.

What are the key properties of 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate?

2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate has a molecular weight of 1178.83 g/mol, XLogP of 12.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate;trihydrate is sourced from PubChem (CID 139250787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).