About CID 157068663
CID 157068663 (PubChem CID 157068663) has the molecular formula C146H121Al11N13O18Si
and a molecular weight of 2670.53 g/mol.
Molecular Properties
| Compound Name | CID 157068663 |
|---|
| PubChem CID | 157068663 |
|---|
| Molecular Formula | C146H121Al11N13O18Si |
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| Molecular Weight | 2670.53 g/mol |
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| Exact Mass | 2668.67 |
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| IUPAC Name | — |
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| SMILES | CCc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CC)cc(C)nc34)cccc12.COc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CO)cc(C)nc34)cccc12.Cc1cc(C)c2cccc(O[Al]O[Al]Oc3cccc4c(C)cc(C)nc34)c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al]O[Al]Oc3cccc4ccc(C)nc34)c2n1.[C-]#[N+]c1ccc(O[Al]O[Al]Oc2ccc(C#N)c3ccc(C)nc23)c2nc(C)ccc12.c1ccc([Si](c2cccc3ccccc23)c2cccc3ccccc23)cc1 |
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| InChI | InChI=1S/C26H19Si.2C12H13NO.2C11H8N2O.2C11H11NO2.2C11H11NO.3C10H9NO.11Al.5O/c1-2-14-22(15-3-1)27(25-18-8-12-20-10-4-6-16-23(20)25)26-19-9-13-21-11-5-7-17-24(21)26;2*1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;1-7-2-4-9-8(6-12)3-5-10(14)11(9)13-7;1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;1-7-5-8(6-13)9-3-2-4-10(14)11(9)12-7;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;3*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;;;;;;;;;;/h1-19H;2*4-7,14H,3H2,1-2H3;3-6,14H,1H3;2-5,14H,1H3;3-6,13H,1-2H3;2-5,13-14H,6H2,1H3;2*3-6,13H,1-2H3;3*2-6,12H,1H3;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;11*+1;;;;;/p-11 |
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| InChIKey | ACECZZWPNSYFKI-UHFFFAOYSA-C |
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| XLogP | 27.89 |
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| TPSA | 347.08 Ų |
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| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 30 |
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| Rotatable Bonds | 38 |
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| Heavy Atoms | 189 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2670.53 |
| LogP ≤ 5 | 27.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 157068663?
The IUPAC name of CID 157068663 (CID 157068663) is not available.
What is the SMILES notation for CID 157068663?
The canonical SMILES for CID 157068663 is CCc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CC)cc(C)nc34)cccc12.COc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CO)cc(C)nc34)cccc12.Cc1cc(C)c2cccc(O[Al]O[Al]Oc3cccc4c(C)cc(C)nc34)c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al]O[Al]Oc3cccc4ccc(C)nc34)c2n1.[C-]#[N+]c1ccc(O[Al]O[Al]Oc2ccc(C#N)c3ccc(C)nc23)c2nc(C)ccc12.c1ccc([Si](c2cccc3ccccc23)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 157068663?
The InChIKey is ACECZZWPNSYFKI-UHFFFAOYSA-C. The full InChI is InChI=1S/C26H19Si.2C12H13NO.2C11H8N2O.2C11H11NO2.2C11H11NO.3C10H9NO.11Al.5O/c1-2-14-22(15-3-1)27(25-18-8-12-20-10-4-6-16-23(20)25)26-19-9-13-21-11-5-7-17-24(21)26;2*1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;1-7-2-4-9-8(6-12)3-5-10(14)11(9)13-7;1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;1-7-5-8(6-13)9-3-2-4-10(14)11(9)12-7;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;3*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;;;;;;;;;;/h1-19H;2*4-7,14H,3H2,1-2H3;3-6,14H,1H3;2-5,14H,1H3;3-6,13H,1-2H3;2-5,13-14H,6H2,1H3;2*3-6,13H,1-2H3;3*2-6,12H,1H3;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;11*+1;;;;;/p-11.
What are the key properties of CID 157068663?
CID 157068663 has a molecular weight of 2670.53 g/mol, XLogP of 27.89, 38 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157068663 is sourced from PubChem (CID 157068663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).