About bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate
bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate (PubChem CID 6481873) has the molecular formula C38H27F12N5OP2Ru
and a molecular weight of 960.66 g/mol. Its IUPAC name is bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate.
Molecular Properties
| Compound Name | bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate |
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| PubChem CID | 6481873 |
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| Molecular Formula | C38H27F12N5OP2Ru |
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| Molecular Weight | 960.66 g/mol |
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| Exact Mass | 961.05 |
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| IUPAC Name | bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate |
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| SMILES | F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(/C=C/c1ccccc1)c1ccccn1.[Ru+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12 |
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| InChI | InChI=1S/C14H11NO.2C12H8N2.2F6P.Ru/c16-14(13-8-4-5-11-15-13)10-9-12-6-2-1-3-7-12;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-7(2,3,4,5)6;/h1-11H;2*1-8H;;;/q;;;2*-1;+2/b10-9+;;;;; |
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| InChIKey | AORHEJZSDYVJDZ-DYBGSUCNSA-N |
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| XLogP | 15.31 |
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| TPSA | 81.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 960.66 |
| LogP ≤ 5 | 15.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate?
The IUPAC name of bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate (CID 6481873) is bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate.
What is the SMILES notation for bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate?
The canonical SMILES for bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(/C=C/c1ccccc1)c1ccccn1.[Ru+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate?
The InChIKey is AORHEJZSDYVJDZ-DYBGSUCNSA-N. The full InChI is InChI=1S/C14H11NO.2C12H8N2.2F6P.Ru/c16-14(13-8-4-5-11-15-13)10-9-12-6-2-1-3-7-12;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-7(2,3,4,5)6;/h1-11H;2*1-8H;;;/q;;;2*-1;+2/b10-9+;;;;;.
What are the key properties of bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate?
bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate has a molecular weight of 960.66 g/mol, XLogP of 15.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,10-phenanthroline);(E)-3-phenyl-1-pyridin-2-ylprop-2-en-1-one;ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 6481873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).