About CID 158246699
CID 158246699 (PubChem CID 158246699) has the molecular formula C73H74BBrKN17O8S8-
and a molecular weight of 1703.86 g/mol.
Molecular Properties
| Compound Name | CID 158246699 |
|---|
| PubChem CID | 158246699 |
|---|
| Molecular Formula | C73H74BBrKN17O8S8- |
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| Molecular Weight | 1703.86 g/mol |
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| Exact Mass | 1701.26 |
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| IUPAC Name | — |
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| SMILES | C.C.CCO[C-]=S.CS(=O)(=O)c1nc2ccc(Oc3ccccc3)nc2s1.CSc1nc2ccc(Oc3ccccc3)nc2s1.Cn1ccc(N)n1.Cn1ccc(Nc2nc3ccc(Oc4ccccc4)nc3s2)n1.Nc1ccc(Oc2ccccc2)nc1.Nc1ccc(Oc2ccccc2)nc1Br.[B]=NS.[K+].[SH-] |
|---|
| InChI | InChI=1S/C16H13N5OS.C13H10N2O3S2.C13H10N2OS2.C11H9BrN2O.C11H10N2O.C4H7N3.C3H5OS.2CH4.BHNS.K.H2S/c1-21-10-9-13(20-21)18-16-17-12-7-8-14(19-15(12)23-16)22-11-5-3-2-4-6-11;1-20(16,17)13-14-10-7-8-11(15-12(10)19-13)18-9-5-3-2-4-6-9;1-17-13-14-10-7-8-11(15-12(10)18-13)16-9-5-3-2-4-6-9;12-11-9(13)6-7-10(14-11)15-8-4-2-1-3-5-8;12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10;1-7-3-2-4(5)6-7;1-2-4-3-5;;;1-2-3;;/h2-10H,1H3,(H,17,18,20);2-8H,1H3;2-8H,1H3;1-7H,13H2;1-8H,12H2;2-3H,1H3,(H2,5,6);2H2,1H3;2*1H4;3H;;1H2/q;;;;;;-1;;;;+1;/p-1 |
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| InChIKey | AMCKMGWXXORQEL-UHFFFAOYSA-M |
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| XLogP | 15.78 |
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| TPSA | 330.73 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 32 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 109 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1703.86 |
| LogP ≤ 5 | 15.78 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158246699?
The IUPAC name of CID 158246699 (CID 158246699) is not available.
What is the SMILES notation for CID 158246699?
The canonical SMILES for CID 158246699 is C.C.CCO[C-]=S.CS(=O)(=O)c1nc2ccc(Oc3ccccc3)nc2s1.CSc1nc2ccc(Oc3ccccc3)nc2s1.Cn1ccc(N)n1.Cn1ccc(Nc2nc3ccc(Oc4ccccc4)nc3s2)n1.Nc1ccc(Oc2ccccc2)nc1.Nc1ccc(Oc2ccccc2)nc1Br.[B]=NS.[K+].[SH-].
What is the InChIKey of CID 158246699?
The InChIKey is AMCKMGWXXORQEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N5OS.C13H10N2O3S2.C13H10N2OS2.C11H9BrN2O.C11H10N2O.C4H7N3.C3H5OS.2CH4.BHNS.K.H2S/c1-21-10-9-13(20-21)18-16-17-12-7-8-14(19-15(12)23-16)22-11-5-3-2-4-6-11;1-20(16,17)13-14-10-7-8-11(15-12(10)19-13)18-9-5-3-2-4-6-9;1-17-13-14-10-7-8-11(15-12(10)18-13)16-9-5-3-2-4-6-9;12-11-9(13)6-7-10(14-11)15-8-4-2-1-3-5-8;12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10;1-7-3-2-4(5)6-7;1-2-4-3-5;;;1-2-3;;/h2-10H,1H3,(H,17,18,20);2-8H,1H3;2-8H,1H3;1-7H,13H2;1-8H,12H2;2-3H,1H3,(H2,5,6);2H2,1H3;2*1H4;3H;;1H2/q;;;;;;-1;;;;+1;/p-1.
What are the key properties of CID 158246699?
CID 158246699 has a molecular weight of 1703.86 g/mol, XLogP of 15.78, 16 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158246699 is sourced from PubChem (CID 158246699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).