About CID 157195210
CID 157195210 (PubChem CID 157195210) has the molecular formula C125H104Al5N6O10Si2
and a molecular weight of 2041.32 g/mol.
Molecular Properties
| Compound Name | CID 157195210 |
|---|
| PubChem CID | 157195210 |
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| Molecular Formula | C125H104Al5N6O10Si2 |
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| Molecular Weight | 2041.32 g/mol |
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| Exact Mass | 2039.64 |
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| IUPAC Name | — |
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| SMILES | Cc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cc(O[Al]Oc2ccc3ccccc3c2)c2nc(C)ccc2c1.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/C22H17OSi.C21H21OSi.C12H10O.C11H8N2O.2C11H11NO.2C10H9NO.C10H8O.C7H8O.5Al/c23-24(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;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;1-7-5-9-4-3-8(2)12-11(9)10(13)6-7;1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;2*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;;;;;/h1-17H;4-15H,1-3H3;1-9,13H;3-6,14H,1H3;2*3-6,13H,1-2H3;2*2-6,12H,1H3;1-7,11H;2-5,8H,1H3;;;;;/q2*-1;;;;;;;;;5*+2/p-8 |
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| InChIKey | AQDYAJZLABXCJT-UHFFFAOYSA-F |
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| XLogP | 25.26 |
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| TPSA | 161.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 148 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2041.32 |
| LogP ≤ 5 | 25.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
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 157195210?
The IUPAC name of CID 157195210 (CID 157195210) is not available.
What is the SMILES notation for CID 157195210?
The canonical SMILES for CID 157195210 is Cc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cc(O[Al]Oc2ccc3ccccc3c2)c2nc(C)ccc2c1.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 157195210?
The InChIKey is AQDYAJZLABXCJT-UHFFFAOYSA-F. The full InChI is InChI=1S/C22H17OSi.C21H21OSi.C12H10O.C11H8N2O.2C11H11NO.2C10H9NO.C10H8O.C7H8O.5Al/c23-24(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;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;1-7-5-9-4-3-8(2)12-11(9)10(13)6-7;1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;2*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;;;;;/h1-17H;4-15H,1-3H3;1-9,13H;3-6,14H,1H3;2*3-6,13H,1-2H3;2*2-6,12H,1H3;1-7,11H;2-5,8H,1H3;;;;;/q2*-1;;;;;;;;;5*+2/p-8.
What are the key properties of CID 157195210?
CID 157195210 has a molecular weight of 2041.32 g/mol, XLogP of 25.26, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157195210 is sourced from PubChem (CID 157195210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).