About dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane)
dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane) (PubChem CID 161159219) has the molecular formula C132H180B6F6N72O36
and a molecular weight of 3530.22 g/mol. Its IUPAC name is dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane).
Molecular Properties
| Compound Name | dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane) |
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| PubChem CID | 161159219 |
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| Molecular Formula | C132H180B6F6N72O36 |
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| Molecular Weight | 3530.22 g/mol |
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| Exact Mass | 3529.49 |
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| IUPAC Name | dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane) |
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| SMILES | CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F |
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| InChI | InChI=1S/12C11H15N6O2.6BFO2/c12*1-15(2)11(16(3)4)19-17-10(18)9-8(13-14-17)6-5-7-12-9;6*2-1(3)4/h12*5-7H,1-4H3;;;;;;/q12*+1;6*-2 |
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| InChIKey | UPRYTULQVKRPBD-UHFFFAOYSA-N |
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| XLogP | -28.37 |
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| TPSA | 1190.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 84 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 252 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 3530.22 |
| LogP ≤ 5 | -28.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 84 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane)?
The IUPAC name of dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane) (CID 161159219) is dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane).
What is the SMILES notation for dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane)?
The canonical SMILES for dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane) is CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.CN(C)C(On1nnc2cccnc2c1=O)=[N+](C)C.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.
What is the InChIKey of dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane)?
The InChIKey is UPRYTULQVKRPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/12C11H15N6O2.6BFO2/c12*1-15(2)11(16(3)4)19-17-10(18)9-8(13-14-17)6-5-7-12-9;6*2-1(3)4/h12*5-7H,1-4H3;;;;;;/q12*+1;6*-2.
What are the key properties of dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane)?
dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane) has a molecular weight of 3530.22 g/mol, XLogP of -28.37, 12 rotatable bonds, 0 hydrogen bond donors, and 84 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane) is sourced from PubChem (CID 161159219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).