About CID 157112591
CID 157112591 (PubChem CID 157112591) has the molecular formula C76H113Cl3F8N8O5
and a molecular weight of 1524.42 g/mol.
Molecular Properties
| Compound Name | CID 157112591 |
|---|
| PubChem CID | 157112591 |
|---|
| Molecular Formula | C76H113Cl3F8N8O5 |
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| Molecular Weight | 1524.42 g/mol |
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| Exact Mass | 1522.07 |
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| IUPAC Name | — |
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| SMILES | CC(=O)c1ccnc(Cl)c1.CC(F)(F)c1ccnc(CC(=O)Oc2ccccc2)c1.CC(F)(F)c1ccnc(Cl)c1.CC(F)(F)c1ccnc(N)c1.CC(F)(F)c1ccnc(N=C(c2ccccc2)c2ccccc2)c1.O=C(Cl)Oc1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H]N=C(c1ccccc1)c1ccccc1.[H][2H] |
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| InChI | InChI=1S/C20H16F2N2.C15H13F2NO2.C13H11N.C7H6ClF2N.C7H6ClNO.C7H5ClO2.C7H8F2N2.24H2/c1-20(21,22)17-12-13-23-18(14-17)24-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-15(16,17)11-7-8-18-12(9-11)10-14(19)20-13-5-3-2-4-6-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-7(9,10)5-2-3-11-6(8)4-5;1-5(10)6-2-3-9-7(8)4-6;8-7(9)10-6-4-2-1-3-5-6;1-7(8,9)5-2-3-11-6(10)4-5;;;;;;;;;;;;;;;;;;;;;;;;/h2-14H,1H3;2-9H,10H2,1H3;1-10,14H;2-4H,1H3;2-4H,1H3;1-5H;2-4H,1H3,(H2,10,11);24*1H/i;;;;;;;23*1+1D;1+1 |
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| InChIKey | AHAIKACCQHQKBI-VTROZRCZSA-N |
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| XLogP | 26.69 |
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| TPSA | 196.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 100 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1524.42 |
| LogP ≤ 5 | 26.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157112591?
The IUPAC name of CID 157112591 (CID 157112591) is not available.
What is the SMILES notation for CID 157112591?
The canonical SMILES for CID 157112591 is CC(=O)c1ccnc(Cl)c1.CC(F)(F)c1ccnc(CC(=O)Oc2ccccc2)c1.CC(F)(F)c1ccnc(Cl)c1.CC(F)(F)c1ccnc(N)c1.CC(F)(F)c1ccnc(N=C(c2ccccc2)c2ccccc2)c1.O=C(Cl)Oc1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H]N=C(c1ccccc1)c1ccccc1.[H][2H].
What is the InChIKey of CID 157112591?
The InChIKey is AHAIKACCQHQKBI-VTROZRCZSA-N. The full InChI is InChI=1S/C20H16F2N2.C15H13F2NO2.C13H11N.C7H6ClF2N.C7H6ClNO.C7H5ClO2.C7H8F2N2.24H2/c1-20(21,22)17-12-13-23-18(14-17)24-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-15(16,17)11-7-8-18-12(9-11)10-14(19)20-13-5-3-2-4-6-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-7(9,10)5-2-3-11-6(8)4-5;1-5(10)6-2-3-9-7(8)4-6;8-7(9)10-6-4-2-1-3-5-6;1-7(8,9)5-2-3-11-6(10)4-5;;;;;;;;;;;;;;;;;;;;;;;;/h2-14H,1H3;2-9H,10H2,1H3;1-10,14H;2-4H,1H3;2-4H,1H3;1-5H;2-4H,1H3,(H2,10,11);24*1H/i;;;;;;;23*1+1D;1+1.
What are the key properties of CID 157112591?
CID 157112591 has a molecular weight of 1524.42 g/mol, XLogP of 26.69, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157112591 is sourced from PubChem (CID 157112591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).