About CID 158627070
CID 158627070 (PubChem CID 158627070) has the molecular formula C71H66BBrKN17O8S8-
and a molecular weight of 1671.77 g/mol.
Molecular Properties
| Compound Name | CID 158627070 |
|---|
| PubChem CID | 158627070 |
|---|
| Molecular Formula | C71H66BBrKN17O8S8- |
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| Molecular Weight | 1671.77 g/mol |
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| Exact Mass | 1669.20 |
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| IUPAC Name | — |
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| SMILES | 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.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;3H;;1H2/q;;;;;;-1;;+1;/p-1 |
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| InChIKey | KKGAJPUTKZFUQI-UHFFFAOYSA-M |
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| XLogP | 14.50 |
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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 | 107 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1671.77 |
| LogP ≤ 5 | 14.50 |
| 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 158627070?
The IUPAC name of CID 158627070 (CID 158627070) is not available.
What is the SMILES notation for CID 158627070?
The canonical SMILES for CID 158627070 is 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 158627070?
The InChIKey is KKGAJPUTKZFUQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N5OS.C13H10N2O3S2.C13H10N2OS2.C11H9BrN2O.C11H10N2O.C4H7N3.C3H5OS.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;3H;;1H2/q;;;;;;-1;;+1;/p-1.
What are the key properties of CID 158627070?
CID 158627070 has a molecular weight of 1671.77 g/mol, XLogP of 14.50, 16 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158627070 is sourced from PubChem (CID 158627070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).