About 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate
4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate (PubChem CID 45102705) has the molecular formula C30H25F12N5O3P2Ru2
and a molecular weight of 995.63 g/mol. Its IUPAC name is 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate.
Molecular Properties
| Compound Name | 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate |
|---|
| PubChem CID | 45102705 |
|---|
| Molecular Formula | C30H25F12N5O3P2Ru2 |
|---|
| Molecular Weight | 995.63 g/mol |
|---|
| Exact Mass | 996.93 |
|---|
| IUPAC Name | 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate |
|---|
| SMILES | CC/N=C(\[O-])c1ccc(C(=O)[O-])cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1 |
|---|
| InChI | InChI=1S/2C10H8N2.C10H11NO3.2F6P.2Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-11-9(12)7-3-5-8(6-4-7)10(13)14;2*1-7(2,3,4,5)6;;/h2*1-8H;3-6H,2H2,1H3,(H,11,12)(H,13,14);;;;/q;;;2*-1;2*+2/p-2 |
|---|
| InChIKey | XDFZDGPQGBFESY-UHFFFAOYSA-L |
|---|
| XLogP | 10.22 |
|---|
| TPSA | 127.11 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 54 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 995.63 |
| LogP ≤ 5 | 10.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate?
The IUPAC name of 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate (CID 45102705) is 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate.
What is the SMILES notation for 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate?
The canonical SMILES for 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate is CC/N=C(\[O-])c1ccc(C(=O)[O-])cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate?
The InChIKey is XDFZDGPQGBFESY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H8N2.C10H11NO3.2F6P.2Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-11-9(12)7-3-5-8(6-4-7)10(13)14;2*1-7(2,3,4,5)6;;/h2*1-8H;3-6H,2H2,1H3,(H,11,12)(H,13,14);;;;/q;;;2*-1;2*+2/p-2.
What are the key properties of 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate?
4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate has a molecular weight of 995.63 g/mol, XLogP of 10.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-C-oxidocarbonimidoyl)benzoate;bis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate is sourced from PubChem (CID 45102705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).