About octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile)
octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile) (PubChem CID 173100472) has the molecular formula C76H96B4Br8Cl8N12O8
and a molecular weight of 2271.78 g/mol. Its IUPAC name is octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile).
Molecular Properties
| Compound Name | octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile) |
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| PubChem CID | 173100472 |
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| Molecular Formula | C76H96B4Br8Cl8N12O8 |
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| Molecular Weight | 2271.78 g/mol |
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| Exact Mass | 2259.88 |
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| IUPAC Name | octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile) |
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| SMILES | CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-] |
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| InChI | InChI=1S/8C9H12BrClN.4CBNO2/c8*1-9(7-10,8-11)12-5-3-2-4-6-12;4*3-1-2(4)5/h8*2-6H,7-8H2,1H3;;;;/q8*+1;4*-2 |
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| InChIKey | XORUAUQQKSMIPV-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 310.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 116 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 2271.78 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile)?
The IUPAC name of octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile) (CID 173100472) is octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile).
What is the SMILES notation for octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile)?
The canonical SMILES for octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile) is CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.CC(CCl)(CBr)[n+]1ccccc1.N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].
What is the InChIKey of octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile)?
The InChIKey is XORUAUQQKSMIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/8C9H12BrClN.4CBNO2/c8*1-9(7-10,8-11)12-5-3-2-4-6-12;4*3-1-2(4)5/h8*2-6H,7-8H2,1H3;;;;/q8*+1;4*-2.
What are the key properties of octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile)?
octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile) has a molecular weight of 2271.78 g/mol, XLogP of 7.62, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(1-(1-bromo-3-chloro-2-methylpropan-2-yl)pyridin-1-ium);tetrakis(dioxidoboranylformonitrile) is sourced from PubChem (CID 173100472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).