About CID 157101897
CID 157101897 (PubChem CID 157101897) has the molecular formula C106H100Al5N6O10
and a molecular weight of 1752.91 g/mol.
Molecular Properties
| Compound Name | CID 157101897 |
|---|
| PubChem CID | 157101897 |
|---|
| Molecular Formula | C106H100Al5N6O10 |
|---|
| Molecular Weight | 1752.91 g/mol |
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| Exact Mass | 1751.66 |
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| IUPAC Name | — |
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| SMILES | CCc1cc(C)nc2c(O[Al]Oc3ccc(C)cc3)cccc12.Cc1cc(C)c2cccc(O[Al]Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2n1.Cc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cc(O[Al]Oc2ccc3ccccc3c2)c2nc(C)ccc2c1.[C-]#[N+]c1ccc(O[Al]Oc2ccccc2C)c2nc(C)ccc12 |
|---|
| InChI | InChI=1S/C14H22O.C12H13NO.C12H10O.C11H8N2O.3C11H11NO.C10H8O.2C7H8O.5Al/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;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;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;;;;;/h7-9,15H,1-6H3;4-7,14H,3H2,1-2H3;1-9,13H;3-6,14H,1H3;3*3-6,13H,1-2H3;1-7,11H;2*2-5,8H,1H3;;;;;/q;;;;;;;;;;5*+2/p-10 |
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| InChIKey | AFVYDRIJRHVOHC-UHFFFAOYSA-D |
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| XLogP | 25.75 |
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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 | 22 |
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| Heavy Atoms | 127 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1752.91 |
| LogP ≤ 5 | 25.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157101897?
The IUPAC name of CID 157101897 (CID 157101897) is not available.
What is the SMILES notation for CID 157101897?
The canonical SMILES for CID 157101897 is CCc1cc(C)nc2c(O[Al]Oc3ccc(C)cc3)cccc12.Cc1cc(C)c2cccc(O[Al]Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2n1.Cc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cc(O[Al]Oc2ccc3ccccc3c2)c2nc(C)ccc2c1.[C-]#[N+]c1ccc(O[Al]Oc2ccccc2C)c2nc(C)ccc12.
What is the InChIKey of CID 157101897?
The InChIKey is AFVYDRIJRHVOHC-UHFFFAOYSA-D. The full InChI is InChI=1S/C14H22O.C12H13NO.C12H10O.C11H8N2O.3C11H11NO.C10H8O.2C7H8O.5Al/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;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;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;;;;;/h7-9,15H,1-6H3;4-7,14H,3H2,1-2H3;1-9,13H;3-6,14H,1H3;3*3-6,13H,1-2H3;1-7,11H;2*2-5,8H,1H3;;;;;/q;;;;;;;;;;5*+2/p-10.
What are the key properties of CID 157101897?
CID 157101897 has a molecular weight of 1752.91 g/mol, XLogP of 25.75, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157101897 is sourced from PubChem (CID 157101897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).