About CID 157075765
CID 157075765 (PubChem CID 157075765) has the molecular formula C120H90BF3IN8NaO11S2
and a molecular weight of 2101.92 g/mol.
Molecular Properties
| Compound Name | CID 157075765 |
|---|
| PubChem CID | 157075765 |
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| Molecular Formula | C120H90BF3IN8NaO11S2 |
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| Molecular Weight | 2101.92 g/mol |
|---|
| Exact Mass | 2100.52 |
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| IUPAC Name | — |
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| SMILES | C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COC(=O)c1ccc(-c2c(C)n(-c3cccc(F)c3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1cccc(F)c1)C=NC3.Cc1c(I)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1cccc(F)c1.S=S.[Na+].[OH-] |
|---|
| InChI | InChI=1S/C31H4.C29H26FN3O3.C24H17FN2O2.C21H19FIN3O.C14H19BO4.CH4.Na.H2O.S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17-26(18-9-11-19(12-10-18)27(34)36-5)23-15-24-20(16-31-33(24)28(35)29(2,3)4)13-25(23)32(17)22-8-6-7-21(30)14-22;1-14-23(15-5-7-16(8-6-15)24(28)29)21-9-17-12-26-13-18(17)10-22(21)27(14)20-4-2-3-19(25)11-20;1-12-19(23)16-10-17-13(11-24-26(17)20(27)21(2,3)4)8-18(16)25(12)15-7-5-6-14(22)9-15;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;;;;1-2/h1H,2H3;6-16H,1-5H3;2-11,13H,12H2,1H3,(H,28,29);5-11H,1-4H3;6-9H,1-5H3;1H4;;1H2;/q;;;;;;+1;;/p-1 |
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| InChIKey | ACYNXAOCPLWAAW-UHFFFAOYSA-M |
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| XLogP | 17.58 |
|---|
| TPSA | 235.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 147 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2101.92 |
| LogP ≤ 5 | 17.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157075765?
The IUPAC name of CID 157075765 (CID 157075765) is not available.
What is the SMILES notation for CID 157075765?
The canonical SMILES for CID 157075765 is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COC(=O)c1ccc(-c2c(C)n(-c3cccc(F)c3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1cccc(F)c1)C=NC3.Cc1c(I)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1cccc(F)c1.S=S.[Na+].[OH-].
What is the InChIKey of CID 157075765?
The InChIKey is ACYNXAOCPLWAAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H4.C29H26FN3O3.C24H17FN2O2.C21H19FIN3O.C14H19BO4.CH4.Na.H2O.S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17-26(18-9-11-19(12-10-18)27(34)36-5)23-15-24-20(16-31-33(24)28(35)29(2,3)4)13-25(23)32(17)22-8-6-7-21(30)14-22;1-14-23(15-5-7-16(8-6-15)24(28)29)21-9-17-12-26-13-18(17)10-22(21)27(14)20-4-2-3-19(25)11-20;1-12-19(23)16-10-17-13(11-24-26(17)20(27)21(2,3)4)8-18(16)25(12)15-7-5-6-14(22)9-15;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;;;;1-2/h1H,2H3;6-16H,1-5H3;2-11,13H,12H2,1H3,(H,28,29);5-11H,1-4H3;6-9H,1-5H3;1H4;;1H2;/q;;;;;;+1;;/p-1.
What are the key properties of CID 157075765?
CID 157075765 has a molecular weight of 2101.92 g/mol, XLogP of 17.58, 9 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157075765 is sourced from PubChem (CID 157075765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).