ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

C41H34F12N8O4P2Ru — CID 139076006

About ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (PubChem CID 139076006) has the molecular formula C41H34F12N8O4P2Ru and a molecular weight of 1093.77 g/mol. Its IUPAC name is ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
• PubChem CID: 139076006
• Molecular Formula: C41H34F12N8O4P2Ru
• Molecular Weight: 1093.77 g/mol
• Exact Mass: 1094.10
• IUPAC Name: ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
• SMILES: CCOC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc(C(N)=O)cc3)ccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C21H18N4O4.2C10H8N2.2F6P.Ru/c1-2-29-21(28)15-8-10-24-18(12-15)17-11-14(7-9-23-17)20(27)25-16-5-3-13(4-6-16)19(22)26;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h3-12H,2H2,1H3,(H2,22,26)(H,25,27);2*1-8H;;;/q;;;2*-1;+2
• InChIKey: GXVSEJZEKGLQBF-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 175.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.77
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The IUPAC name of ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (CID 139076006) is ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.

What is the SMILES notation for ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The canonical SMILES for ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is CCOC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc(C(N)=O)cc3)ccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The InChIKey is GXVSEJZEKGLQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4.2C10H8N2.2F6P.Ru/c1-2-29-21(28)15-8-10-24-18(12-15)17-11-14(7-9-23-17)20(27)25-16-5-3-13(4-6-16)19(22)26;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h3-12H,2H2,1H3,(H2,22,26)(H,25,27);2*1-8H;;;/q;;;2*-1;+2.

What are the key properties of ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate has a molecular weight of 1093.77 g/mol, XLogP of 13.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(4-carbamoylphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 139076006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).