About CID 157389890
CID 157389890 (PubChem CID 157389890) has the molecular formula C152H108Al3BeF3N26O17S7Zn3-
and a molecular weight of 3138.29 g/mol.
Molecular Properties
| Compound Name | CID 157389890 |
|---|
| PubChem CID | 157389890 |
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| Molecular Formula | C152H108Al3BeF3N26O17S7Zn3- |
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| Molecular Weight | 3138.29 g/mol |
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| Exact Mass | 3131.38 |
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| IUPAC Name | — |
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| SMILES | CS(=O)(=O)[N-]c1ccccc1-c1[nH+]c2cccnc2n1-c1ccccc1.O=S(=O)([N-]c1ccccc1-c1nc2cccnc2n1-c1ccccc1)c1ccccc1.O=S(=O)([N-]c1ccccc1-c1nc2cccnc2o1)c1ccc(C(F)(F)F)cc1.O=S(=O)([N-]c1ccccc1-c1nc2cccnc2o1)c1ccccc1.O=S(=O)(c1ccccc1)N([AlH])c1ccccc1-c1nc2cccnc2n1-c1ccccc1.O=S(=O)(c1ccccc1)N([Al]O[Al]N(c1ccccc1-c1nc2cccnc2n1-c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1-c1nc2cccnc2n1-c1ccccc1.[Be+2].[Zn].[Zn].[Zn] |
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| InChI | InChI=1S/4C24H17N4O2S.C19H11F3N3O3S.C19H15N4O2S.C18H12N3O3S.3Al.Be.O.3Zn.H/c4*29-31(30,19-12-5-2-6-13-19)27-21-15-8-7-14-20(21)23-26-22-16-9-17-25-24(22)28(23)18-10-3-1-4-11-18;20-19(21,22)12-7-9-13(10-8-12)29(26,27)25-15-5-2-1-4-14(15)17-24-16-6-3-11-23-18(16)28-17;1-26(24,25)22-16-11-6-5-10-15(16)18-21-17-12-7-13-20-19(17)23(18)14-8-3-2-4-9-14;22-25(23,13-7-2-1-3-8-13)21-15-10-5-4-9-14(15)17-20-16-11-6-12-19-18(16)24-17;;;;;;;;;/h4*1-17H;1-11H;2-13H,1H3;1-12H;;;;;;;;;/q7*-1;3*+1;+2;;;;;/p+1 |
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| InChIKey | MXRSYYQBUXABBU-UHFFFAOYSA-O |
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| XLogP | 30.91 |
|---|
| TPSA | 546.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 35 |
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| Rotatable Bonds | 36 |
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| Heavy Atoms | 212 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3138.29 |
| LogP ≤ 5 | 30.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 35 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157389890?
The IUPAC name of CID 157389890 (CID 157389890) is not available.
What is the SMILES notation for CID 157389890?
The canonical SMILES for CID 157389890 is CS(=O)(=O)[N-]c1ccccc1-c1[nH+]c2cccnc2n1-c1ccccc1.O=S(=O)([N-]c1ccccc1-c1nc2cccnc2n1-c1ccccc1)c1ccccc1.O=S(=O)([N-]c1ccccc1-c1nc2cccnc2o1)c1ccc(C(F)(F)F)cc1.O=S(=O)([N-]c1ccccc1-c1nc2cccnc2o1)c1ccccc1.O=S(=O)(c1ccccc1)N([AlH])c1ccccc1-c1nc2cccnc2n1-c1ccccc1.O=S(=O)(c1ccccc1)N([Al]O[Al]N(c1ccccc1-c1nc2cccnc2n1-c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1-c1nc2cccnc2n1-c1ccccc1.[Be+2].[Zn].[Zn].[Zn].
What is the InChIKey of CID 157389890?
The InChIKey is MXRSYYQBUXABBU-UHFFFAOYSA-O. The full InChI is InChI=1S/4C24H17N4O2S.C19H11F3N3O3S.C19H15N4O2S.C18H12N3O3S.3Al.Be.O.3Zn.H/c4*29-31(30,19-12-5-2-6-13-19)27-21-15-8-7-14-20(21)23-26-22-16-9-17-25-24(22)28(23)18-10-3-1-4-11-18;20-19(21,22)12-7-9-13(10-8-12)29(26,27)25-15-5-2-1-4-14(15)17-24-16-6-3-11-23-18(16)28-17;1-26(24,25)22-16-11-6-5-10-15(16)18-21-17-12-7-13-20-19(17)23(18)14-8-3-2-4-9-14;22-25(23,13-7-2-1-3-8-13)21-15-10-5-4-9-14(15)17-20-16-11-6-12-19-18(16)24-17;;;;;;;;;/h4*1-17H;1-11H;2-13H,1H3;1-12H;;;;;;;;;/q7*-1;3*+1;+2;;;;;/p+1.
What are the key properties of CID 157389890?
CID 157389890 has a molecular weight of 3138.29 g/mol, XLogP of 30.91, 36 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157389890 is sourced from PubChem (CID 157389890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).