About 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731774) has the molecular formula C44H21BF24N2O
and a molecular weight of 1060.43 g/mol. Its IUPAC name is 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
Molecular Properties
| Compound Name | 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide |
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| PubChem CID | 139731774 |
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| Molecular Formula | C44H21BF24N2O |
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| Molecular Weight | 1060.43 g/mol |
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| Exact Mass | 1060.14 |
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| IUPAC Name | 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide |
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| SMILES | FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.N#Cc1ccc(O[n+]2ccccc2)cc1 |
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| InChI | InChI=1S/C32H12BF24.C12H9N2O/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;13-10-11-4-6-12(7-5-11)15-14-8-2-1-3-9-14/h1-12H;1-9H/q-1;+1 |
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| InChIKey | MEUDSUZHLGXIEY-UHFFFAOYSA-N |
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| XLogP | 12.90 |
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| TPSA | 36.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1060.43 |
| LogP ≤ 5 | 12.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'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 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731774) is 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.N#Cc1ccc(O[n+]2ccccc2)cc1.
What is the InChIKey of 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is MEUDSUZHLGXIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C12H9N2O/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;13-10-11-4-6-12(7-5-11)15-14-8-2-1-3-9-14/h1-12H;1-9H/q-1;+1.
What are the key properties of 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1060.43 g/mol, XLogP of 12.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-1-ium-1-yloxybenzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).