About CID 157227197
CID 157227197 (PubChem CID 157227197) has the molecular formula C161H128Al6F3N7O12Si3
and a molecular weight of 2655.98 g/mol.
Molecular Properties
| Compound Name | CID 157227197 |
|---|
| PubChem CID | 157227197 |
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| Molecular Formula | C161H128Al6F3N7O12Si3 |
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| Molecular Weight | 2655.98 g/mol |
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| Exact Mass | 2653.78 |
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| IUPAC Name | — |
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| SMILES | Cc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cc(C(F)(F)F)cc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]O[Si](c3ccccc3)(c3cccc4ccccc34)c3cccc4ccccc34)c2n1.Cc1ccc2cccc(O[Al]O[Si](c3ccccc3)(c3ccccc3)c3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]O[Si](c3ccccc3C)(c3ccccc3C)c3ccccc3C)c2n1.[C-]#[N+]c1ccc(O[Al]Oc2ccccc2C)c2nc(C)ccc12 |
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| InChI | InChI=1S/C26H19OSi.C22H17OSi.C21H21OSi.C12H10O.C11H8F3NO.C11H8N2O.C11H11NO.3C10H9NO.C10H8O.C7H8O.6Al/c27-28(22-14-2-1-3-15-22,25-18-8-12-20-10-4-6-16-23(20)25)26-19-9-13-21-11-5-7-17-24(21)26;23-24(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;1-16-10-4-7-13-19(16)23(22,20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;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;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-4-2-3-5-7(6)8;;;;;;/h1-19H;1-17H;4-15H,1-3H3;1-9,13H;2-5,16H,1H3;3-6,14H,1H3;3-6,13H,1-2H3;3*2-6,12H,1H3;1-7,11H;2-5,8H,1H3;;;;;;/q3*-1;;;;;;;;;;6*+2/p-9 |
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| InChIKey | ATRHKXXDGUAQKS-UHFFFAOYSA-E |
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| XLogP | 32.42 |
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| TPSA | 192.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 34 |
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| Heavy Atoms | 192 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2655.98 |
| LogP ≤ 5 | 32.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
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 157227197?
The IUPAC name of CID 157227197 (CID 157227197) is not available.
What is the SMILES notation for CID 157227197?
The canonical SMILES for CID 157227197 is Cc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cc(C(F)(F)F)cc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]O[Si](c3ccccc3)(c3cccc4ccccc34)c3cccc4ccccc34)c2n1.Cc1ccc2cccc(O[Al]O[Si](c3ccccc3)(c3ccccc3)c3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]O[Si](c3ccccc3C)(c3ccccc3C)c3ccccc3C)c2n1.[C-]#[N+]c1ccc(O[Al]Oc2ccccc2C)c2nc(C)ccc12.
What is the InChIKey of CID 157227197?
The InChIKey is ATRHKXXDGUAQKS-UHFFFAOYSA-E. The full InChI is InChI=1S/C26H19OSi.C22H17OSi.C21H21OSi.C12H10O.C11H8F3NO.C11H8N2O.C11H11NO.3C10H9NO.C10H8O.C7H8O.6Al/c27-28(22-14-2-1-3-15-22,25-18-8-12-20-10-4-6-16-23(20)25)26-19-9-13-21-11-5-7-17-24(21)26;23-24(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;1-16-10-4-7-13-19(16)23(22,20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;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;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-4-2-3-5-7(6)8;;;;;;/h1-19H;1-17H;4-15H,1-3H3;1-9,13H;2-5,16H,1H3;3-6,14H,1H3;3-6,13H,1-2H3;3*2-6,12H,1H3;1-7,11H;2-5,8H,1H3;;;;;;/q3*-1;;;;;;;;;;6*+2/p-9.
What are the key properties of CID 157227197?
CID 157227197 has a molecular weight of 2655.98 g/mol, XLogP of 32.42, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157227197 is sourced from PubChem (CID 157227197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).