About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide (PubChem CID 142723500) has the molecular formula C44H43BN2S
and a molecular weight of 642.72 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide.
Molecular Properties
| Compound Name | 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide |
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| PubChem CID | 142723500 |
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| Molecular Formula | C44H43BN2S |
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| Molecular Weight | 642.72 g/mol |
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| Exact Mass | 642.32 |
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| IUPAC Name | 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide |
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| SMILES | S=C(C[N+]12CCN(CC1)CC2)c1ccc(-c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C24H20B.C20H23N2S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;23-20(16-22-13-10-21(11-14-22)12-15-22)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-20H;1-9H,10-16H2/q-1;+1 |
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| InChIKey | GRWJHXUDDLTWOB-UHFFFAOYSA-N |
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| XLogP | 6.28 |
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| TPSA | 3.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 642.72 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide (CID 142723500) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide is S=C(C[N+]12CCN(CC1)CC2)c1ccc(-c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide?
The InChIKey is GRWJHXUDDLTWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C20H23N2S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;23-20(16-22-13-10-21(11-14-22)12-15-22)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-20H;1-9H,10-16H2/q-1;+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide has a molecular weight of 642.72 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide is sourced from PubChem (CID 142723500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).