About CID 159696588
CID 159696588 (PubChem CID 159696588) has the molecular formula C87H93B27F4O20S3+
and a molecular weight of 1922.80 g/mol.
Molecular Properties
| Compound Name | CID 159696588 |
|---|
| PubChem CID | 159696588 |
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| Molecular Formula | C87H93B27F4O20S3+ |
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| Molecular Weight | 1922.80 g/mol |
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| Exact Mass | 1926.79 |
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| IUPAC Name | — |
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| SMILES | CC(F)(F)C(=O)O.O=C(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC12CC3CC(CC(O)(C3)C1)C2.O=C(COC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)SOO[O-])C(C3)C2)OC12CC3CC(CC(O)(C3)C1)C2.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1 |
|---|
| InChI | InChI=1S/C25H32F2O10S.C23H32O6.2C18H13OS.C3H4F2O2.B27/c26-25(27,38-37-36-32)21(30)34-19-16-2-13-3-17(19)10-22(4-13,9-16)20(29)33-11-18(28)35-24-7-14-1-15(8-24)6-23(31,5-14)12-24;24-18(29-23-7-14-1-15(8-23)6-22(27,5-14)12-23)11-28-20(26)21-4-13-2-16(9-21)19(25)17(3-13)10-21;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-3(4,5)2(6)7;1-15-22(14)26(23(16(2)3)17(4)5)27(24(18(6)7)19(8)9)25(20(10)11)21(12)13/h13-17,19,31-32H,1-12H2;13-17,19,25,27H,1-12H2;2*1-13H;1H3,(H,6,7);/q;;2*+1;;/p-1 |
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| InChIKey | DXDWWHAWHPFSSB-UHFFFAOYSA-M |
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| XLogP | 4.92 |
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| TPSA | 289.47 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 141 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1922.80 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 20 |
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159696588?
The IUPAC name of CID 159696588 (CID 159696588) is not available.
What is the SMILES notation for CID 159696588?
The canonical SMILES for CID 159696588 is CC(F)(F)C(=O)O.O=C(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC12CC3CC(CC(O)(C3)C1)C2.O=C(COC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)SOO[O-])C(C3)C2)OC12CC3CC(CC(O)(C3)C1)C2.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of CID 159696588?
The InChIKey is DXDWWHAWHPFSSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32F2O10S.C23H32O6.2C18H13OS.C3H4F2O2.B27/c26-25(27,38-37-36-32)21(30)34-19-16-2-13-3-17(19)10-22(4-13,9-16)20(29)33-11-18(28)35-24-7-14-1-15(8-24)6-23(31,5-14)12-24;24-18(29-23-7-14-1-15(8-23)6-22(27,5-14)12-23)11-28-20(26)21-4-13-2-16(9-21)19(25)17(3-13)10-21;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-3(4,5)2(6)7;1-15-22(14)26(23(16(2)3)17(4)5)27(24(18(6)7)19(8)9)25(20(10)11)21(12)13/h13-17,19,31-32H,1-12H2;13-17,19,25,27H,1-12H2;2*1-13H;1H3,(H,6,7);/q;;2*+1;;/p-1.
What are the key properties of CID 159696588?
CID 159696588 has a molecular weight of 1922.80 g/mol, XLogP of 4.92, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159696588 is sourced from PubChem (CID 159696588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).