About CID 162174246
CID 162174246 (PubChem CID 162174246) has the molecular formula C136H107BClN9Ni5SeSi-7
and a molecular weight of 2314.19 g/mol.
Molecular Properties
| Compound Name | CID 162174246 |
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| PubChem CID | 162174246 |
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| Molecular Formula | C136H107BClN9Ni5SeSi-7 |
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| Molecular Weight | 2314.19 g/mol |
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| Exact Mass | 2309.42 |
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| IUPAC Name | — |
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| SMILES | C[CH-]C.Cl[Ni].[B](c1ccccc1)c1ccccc1.[CH2-]CC.[Ni+3].[Ni].[Ni].[Ni].[Se]c1ccccc1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2ccccn2)n1.[c-]1ccccc1-c1cccc(-c2ccccn2)n1.[c-]1ccccc1-c1cccc(-c2ccccn2)n1.c1ccc([Si](c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[n-]c1ccccc12 |
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| InChI | InChI=1S/C18H15Si.2C17H11N.3C16H11N2.C12H10B.C12H8N.C6H5Se.2C3H7.ClH.5Ni/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;3*1-2-7-13(8-3-1)14-10-6-11-16(18-14)15-9-4-5-12-17-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;7-6-4-2-1-3-5-6;2*1-3-2;;;;;;/h1-15H;2*1-8,10,12-13H;3*1-7,9-12H;1-10H;1-8H;1-5H;3H,1-2H3;1,3H2,2H3;1H;;;;;/q;2*-2;3*-1;;-1;;2*-1;;;;;+1;+3/p-1 |
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| InChIKey | PWEALVVGDAJFFW-UHFFFAOYSA-M |
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| XLogP | 28.98 |
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| TPSA | 117.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 154 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2314.19 |
| LogP ≤ 5 | 28.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 162174246?
The IUPAC name of CID 162174246 (CID 162174246) is not available.
What is the SMILES notation for CID 162174246?
The canonical SMILES for CID 162174246 is C[CH-]C.Cl[Ni].[B](c1ccccc1)c1ccccc1.[CH2-]CC.[Ni+3].[Ni].[Ni].[Ni].[Se]c1ccccc1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2ccccn2)n1.[c-]1ccccc1-c1cccc(-c2ccccn2)n1.[c-]1ccccc1-c1cccc(-c2ccccn2)n1.c1ccc([Si](c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[n-]c1ccccc12.
What is the InChIKey of CID 162174246?
The InChIKey is PWEALVVGDAJFFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15Si.2C17H11N.3C16H11N2.C12H10B.C12H8N.C6H5Se.2C3H7.ClH.5Ni/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;3*1-2-7-13(8-3-1)14-10-6-11-16(18-14)15-9-4-5-12-17-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;7-6-4-2-1-3-5-6;2*1-3-2;;;;;;/h1-15H;2*1-8,10,12-13H;3*1-7,9-12H;1-10H;1-8H;1-5H;3H,1-2H3;1,3H2,2H3;1H;;;;;/q;2*-2;3*-1;;-1;;2*-1;;;;;+1;+3/p-1.
What are the key properties of CID 162174246?
CID 162174246 has a molecular weight of 2314.19 g/mol, XLogP of 28.98, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162174246 is sourced from PubChem (CID 162174246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).