About CID 157078464
CID 157078464 (PubChem CID 157078464) has the molecular formula C112H85Al4GaN9O8Si
and a molecular weight of 1890.70 g/mol.
Molecular Properties
| Compound Name | CID 157078464 |
|---|
| PubChem CID | 157078464 |
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| Molecular Formula | C112H85Al4GaN9O8Si |
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| Molecular Weight | 1890.70 g/mol |
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| Exact Mass | 1888.48 |
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| IUPAC Name | — |
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| SMILES | Cc1ccc2cccc(O[Al]O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.[AlH]Oc1ccccc1-c1nc2cccnc2n1-c1ccccc1.[GaH]Oc1ccccc1-c1nc2cccnc2n1-c1ccccc1 |
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| InChI | InChI=1S/2C18H13N3O.C18H15OSi.C16H12O.C12H10O.3C10H9NO.4Al.Ga.2H/c2*22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;3*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;/h2*1-12,22H;1-15H;1-11,17H;1-9,13H;3*2-6,12H,1H3;;;;;;;/q;;-1;;;;;;+1;3*+2;+1;;/p-7 |
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| InChIKey | ADGFWRXOVLNYHL-UHFFFAOYSA-G |
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| XLogP | 22.26 |
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| TPSA | 173.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 135 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1890.70 |
| LogP ≤ 5 | 22.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'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 157078464?
The IUPAC name of CID 157078464 (CID 157078464) is not available.
What is the SMILES notation for CID 157078464?
The canonical SMILES for CID 157078464 is Cc1ccc2cccc(O[Al]O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.[AlH]Oc1ccccc1-c1nc2cccnc2n1-c1ccccc1.[GaH]Oc1ccccc1-c1nc2cccnc2n1-c1ccccc1.
What is the InChIKey of CID 157078464?
The InChIKey is ADGFWRXOVLNYHL-UHFFFAOYSA-G. The full InChI is InChI=1S/2C18H13N3O.C18H15OSi.C16H12O.C12H10O.3C10H9NO.4Al.Ga.2H/c2*22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;3*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;/h2*1-12,22H;1-15H;1-11,17H;1-9,13H;3*2-6,12H,1H3;;;;;;;/q;;-1;;;;;;+1;3*+2;+1;;/p-7.
What are the key properties of CID 157078464?
CID 157078464 has a molecular weight of 1890.70 g/mol, XLogP of 22.26, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157078464 is sourced from PubChem (CID 157078464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).