About CID 158119280
CID 158119280 (PubChem CID 158119280) has the molecular formula C124H143B5F8NO10S4+4
and a molecular weight of 2141.82 g/mol.
Molecular Properties
| Compound Name | CID 158119280 |
|---|
| PubChem CID | 158119280 |
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| Molecular Formula | C124H143B5F8NO10S4+4 |
|---|
| Molecular Weight | 2141.82 g/mol |
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| Exact Mass | 2140.99 |
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| IUPAC Name | — |
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| SMILES | C.CC(F)(F)C(=O)N1CCOCC1.CC(F)(F)C(=O)OC1C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.[BH][BH].[BH][B][BH].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C21H21S.3C18H15S.2C14H20F2O3.C13H18F2O2.C7H11F2NO2.CH4.B3H2.B2H2/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(14,15)12(16)17-11-9-3-7-2-8(5-9)6-10(11)4-7;1-7(8,9)6(11)10-2-4-12-5-3-10;;1-3-2;1-2/h4-15H,1-3H3;3*1-15H;2*9-10,18H,2-8H2,1H3;7-11H,2-6H2,1H3;2-5H2,1H3;1H4;1-2H;1-2H/q4*+1;;;;;;; |
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| InChIKey | GBEHJDXEDUDEOC-UHFFFAOYSA-N |
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| XLogP | 26.26 |
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| TPSA | 148.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 152 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2141.82 |
| LogP ≤ 5 | 26.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158119280?
The IUPAC name of CID 158119280 (CID 158119280) is not available.
What is the SMILES notation for CID 158119280?
The canonical SMILES for CID 158119280 is C.CC(F)(F)C(=O)N1CCOCC1.CC(F)(F)C(=O)OC1C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.[BH][BH].[BH][B][BH].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 158119280?
The InChIKey is GBEHJDXEDUDEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21S.3C18H15S.2C14H20F2O3.C13H18F2O2.C7H11F2NO2.CH4.B3H2.B2H2/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(14,15)12(16)17-11-9-3-7-2-8(5-9)6-10(11)4-7;1-7(8,9)6(11)10-2-4-12-5-3-10;;1-3-2;1-2/h4-15H,1-3H3;3*1-15H;2*9-10,18H,2-8H2,1H3;7-11H,2-6H2,1H3;2-5H2,1H3;1H4;1-2H;1-2H/q4*+1;;;;;;;.
What are the key properties of CID 158119280?
CID 158119280 has a molecular weight of 2141.82 g/mol, XLogP of 26.26, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158119280 is sourced from PubChem (CID 158119280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).