About [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
[10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 127045140) has the molecular formula C27H25F6N2PSe
and a molecular weight of 601.43 g/mol. Its IUPAC name is [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.
Molecular Properties
| Compound Name | [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate |
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| PubChem CID | 127045140 |
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| Molecular Formula | C27H25F6N2PSe |
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| Molecular Weight | 601.43 g/mol |
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| Exact Mass | 602.08 |
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| IUPAC Name | [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate |
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| SMILES | CN(C)c1ccc2c(-c3ccccc3)c3ccc4cc(=[N+](C)C)ccc4c3[se]c2c1.F[P-](F)(F)(F)(F)F |
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| InChI | InChI=1S/C27H25N2Se.F6P/c1-28(2)20-11-14-22-19(16-20)10-13-24-26(18-8-6-5-7-9-18)23-15-12-21(29(3)4)17-25(23)30-27(22)24;1-7(2,3,4,5)6/h5-17H,1-4H3;/q+1;-1 |
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| InChIKey | XXFFTYYSXDJPJC-UHFFFAOYSA-N |
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| XLogP | 8.35 |
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| TPSA | 6.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.43 |
| LogP ≤ 5 | 8.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (CID 127045140) is [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is CN(C)c1ccc2c(-c3ccccc3)c3ccc4cc(=[N+](C)C)ccc4c3[se]c2c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is XXFFTYYSXDJPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2Se.F6P/c1-28(2)20-11-14-22-19(16-20)10-13-24-26(18-8-6-5-7-9-18)23-15-12-21(29(3)4)17-25(23)30-27(22)24;1-7(2,3,4,5)6/h5-17H,1-4H3;/q+1;-1.
What are the key properties of [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
[10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 601.43 g/mol, XLogP of 8.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 127045140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).