About CID 159143205
CID 159143205 (PubChem CID 159143205) has the molecular formula C67H63BBr7Cl3F7KN14NaO11P-
and a molecular weight of 2142.87 g/mol.
Molecular Properties
| Compound Name | CID 159143205 |
|---|
| PubChem CID | 159143205 |
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| Molecular Formula | C67H63BBr7Cl3F7KN14NaO11P- |
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| Molecular Weight | 2142.87 g/mol |
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| Exact Mass | 2133.74 |
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| IUPAC Name | — |
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| SMILES | C.CCOC(=O)c1ccc(F)c2cncn12.Cc1nc(Br)ccc1F.Fc1ccc(Br)n2cncc12.Fc1ccc(Br)nc1CBr.N.NCc1nc(Br)ccc1F.NN.O.O=C1c2ccccc2C(=O)N1Cc1nc(Br)ccc1F.O=CCCc1nc(Br)ccc1F.O=CO.O=P(Cl)(Cl)Cl.O=[C-]c1ccccc1[C-]=O.[B].[H-].[K+].[Na+] |
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| InChI | InChI=1S/C14H8BrFN2O2.C10H9FN2O2.C8H7BrFNO.C8H4O2.C7H4BrFN2.C6H4Br2FN.C6H6BrFN2.C6H5BrFN.CH2O2.CH4.B.Cl3OP.K.H4N2.H3N.Na.H2O.H/c15-12-6-5-10(16)11(17-12)7-18-13(19)8-3-1-2-4-9(8)14(18)20;1-2-15-10(14)8-4-3-7(11)9-5-12-6-13(8)9;9-8-4-3-6(10)7(11-8)2-1-5-12;9-5-7-3-1-2-4-8(7)6-10;8-7-2-1-5(9)6-3-10-4-11(6)7;7-3-5-4(9)1-2-6(8)10-5;7-6-2-1-4(8)5(3-9)10-6;1-4-5(8)2-3-6(7)9-4;2-1-3;;;1-5(2,3)4;;1-2;;;;/h1-6H,7H2;3-6H,2H2,1H3;3-5H,1-2H2;1-4H;1-4H;1-2H,3H2;1-2H,3,9H2;2-3H,1H3;1H,(H,2,3);1H4;;;;1-2H2;1H3;;1H2;/q;;;-2;;;;;;;;;+1;;;+1;;-1 |
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| InChIKey | KYSNXGAQLDOLMK-UHFFFAOYSA-N |
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| XLogP | 11.04 |
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| TPSA | 412.87 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 113 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2142.87 |
| LogP ≤ 5 | 11.04 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159143205?
The IUPAC name of CID 159143205 (CID 159143205) is not available.
What is the SMILES notation for CID 159143205?
The canonical SMILES for CID 159143205 is C.CCOC(=O)c1ccc(F)c2cncn12.Cc1nc(Br)ccc1F.Fc1ccc(Br)n2cncc12.Fc1ccc(Br)nc1CBr.N.NCc1nc(Br)ccc1F.NN.O.O=C1c2ccccc2C(=O)N1Cc1nc(Br)ccc1F.O=CCCc1nc(Br)ccc1F.O=CO.O=P(Cl)(Cl)Cl.O=[C-]c1ccccc1[C-]=O.[B].[H-].[K+].[Na+].
What is the InChIKey of CID 159143205?
The InChIKey is KYSNXGAQLDOLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O2.C10H9FN2O2.C8H7BrFNO.C8H4O2.C7H4BrFN2.C6H4Br2FN.C6H6BrFN2.C6H5BrFN.CH2O2.CH4.B.Cl3OP.K.H4N2.H3N.Na.H2O.H/c15-12-6-5-10(16)11(17-12)7-18-13(19)8-3-1-2-4-9(8)14(18)20;1-2-15-10(14)8-4-3-7(11)9-5-12-6-13(8)9;9-8-4-3-6(10)7(11-8)2-1-5-12;9-5-7-3-1-2-4-8(7)6-10;8-7-2-1-5(9)6-3-10-4-11(6)7;7-3-5-4(9)1-2-6(8)10-5;7-6-2-1-4(8)5(3-9)10-6;1-4-5(8)2-3-6(7)9-4;2-1-3;;;1-5(2,3)4;;1-2;;;;/h1-6H,7H2;3-6H,2H2,1H3;3-5H,1-2H2;1-4H;1-4H;1-2H,3H2;1-2H,3,9H2;2-3H,1H3;1H,(H,2,3);1H4;;;;1-2H2;1H3;;1H2;/q;;;-2;;;;;;;;;+1;;;+1;;-1.
What are the key properties of CID 159143205?
CID 159143205 has a molecular weight of 2142.87 g/mol, XLogP of 11.04, 11 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159143205 is sourced from PubChem (CID 159143205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).