About CID 157474685
CID 157474685 (PubChem CID 157474685) has the molecular formula C151H105BClF3N7Ni6O3SSeSi-2
and a molecular weight of 2660.08 g/mol.
Molecular Properties
| Compound Name | CID 157474685 |
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| PubChem CID | 157474685 |
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| Molecular Formula | C151H105BClF3N7Ni6O3SSeSi-2 |
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| Molecular Weight | 2660.08 g/mol |
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| Exact Mass | 2654.28 |
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| IUPAC Name | — |
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| SMILES | Cl[Ni].O=S(=O)(O)C(F)(F)F.[B](c1ccccc1)c1ccccc1.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+3].[Se]c1ccccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.c1ccc([Si](c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[n-]c1ccccc12 |
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| InChI | InChI=1S/C18H15Si.6C17H11N.C12H10B.C12H8N.C6H5Se.CHF3O3S.ClH.6Ni/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;2*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;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(3,4)8(5,6)7;;;;;;;/h1-15H;4*1-8,10,12-13H;2*1-7,9-12H;1-10H;1-8H;1-5H;(H,5,6,7);1H;;;;;;/q;6*-2;;-1;;;;+1;4*+2;+3/p-1 |
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| InChIKey | CZQXWCRFIBNJPJ-UHFFFAOYSA-M |
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| XLogP | 32.14 |
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| TPSA | 145.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 175 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2660.08 |
| LogP ≤ 5 | 32.14 |
| H-Bond Donors ≤ 5 | 1 |
| 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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', '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 157474685?
The IUPAC name of CID 157474685 (CID 157474685) is not available.
What is the SMILES notation for CID 157474685?
The canonical SMILES for CID 157474685 is Cl[Ni].O=S(=O)(O)C(F)(F)F.[B](c1ccccc1)c1ccccc1.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+3].[Se]c1ccccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.c1ccc([Si](c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[n-]c1ccccc12.
What is the InChIKey of CID 157474685?
The InChIKey is CZQXWCRFIBNJPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15Si.6C17H11N.C12H10B.C12H8N.C6H5Se.CHF3O3S.ClH.6Ni/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;2*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;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(3,4)8(5,6)7;;;;;;;/h1-15H;4*1-8,10,12-13H;2*1-7,9-12H;1-10H;1-8H;1-5H;(H,5,6,7);1H;;;;;;/q;6*-2;;-1;;;;+1;4*+2;+3/p-1.
What are the key properties of CID 157474685?
CID 157474685 has a molecular weight of 2660.08 g/mol, XLogP of 32.14, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157474685 is sourced from PubChem (CID 157474685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).