About CID 157121611
CID 157121611 (PubChem CID 157121611) has the molecular formula C79H67BBr2Cl2F5N7O17P3S3
and a molecular weight of 1912.08 g/mol.
Molecular Properties
| Compound Name | CID 157121611 |
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| PubChem CID | 157121611 |
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| Molecular Formula | C79H67BBr2Cl2F5N7O17P3S3 |
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| Molecular Weight | 1912.08 g/mol |
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| Exact Mass | 1908.07 |
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| IUPAC Name | — |
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| SMILES | COc1cc(Cl)cc(-c2ccc(-n3c(=O)ccc4cc(S(=O)(=O)Cc5ccon5)ccc43)c(C)c2)c1.COc1cc(Cl)cc(O[B]O)c1.Cc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.Cc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Nc1ccon1.P.P.P |
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| InChI | InChI=1S/C27H21ClN2O5S.C22H11BrF5NO4S.C20H15BrN2O4S.C7H7BClO3.C3H4N2O.3H3P/c1-17-11-18(20-12-21(28)15-23(13-20)34-2)3-6-25(17)30-26-7-5-24(14-19(26)4-8-27(30)31)36(32,33)16-22-9-10-35-29-22;1-10-8-12(23)3-5-14(10)29-15-6-4-13(9-11(15)2-7-16(29)30)34(31,32)33-22-20(27)18(25)17(24)19(26)21(22)28;1-13-10-15(21)3-5-18(13)23-19-6-4-17(11-14(19)2-7-20(23)24)28(25,26)12-16-8-9-27-22-16;1-11-6-2-5(9)3-7(4-6)12-8-10;4-3-1-2-6-5-3;;;/h3-15H,16H2,1-2H3;2-9H,1H3;2-11H,12H2,1H3;2-4,10H,1H3;1-2H,(H2,4,5);3*1H3 |
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| InChIKey | QPXCJXWQOGUAKI-UHFFFAOYSA-N |
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| XLogP | 16.82 |
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| TPSA | 329.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 24 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 119 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1912.08 |
| LogP ≤ 5 | 16.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157121611?
The IUPAC name of CID 157121611 (CID 157121611) is not available.
What is the SMILES notation for CID 157121611?
The canonical SMILES for CID 157121611 is COc1cc(Cl)cc(-c2ccc(-n3c(=O)ccc4cc(S(=O)(=O)Cc5ccon5)ccc43)c(C)c2)c1.COc1cc(Cl)cc(O[B]O)c1.Cc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.Cc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Nc1ccon1.P.P.P.
What is the InChIKey of CID 157121611?
The InChIKey is QPXCJXWQOGUAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O5S.C22H11BrF5NO4S.C20H15BrN2O4S.C7H7BClO3.C3H4N2O.3H3P/c1-17-11-18(20-12-21(28)15-23(13-20)34-2)3-6-25(17)30-26-7-5-24(14-19(26)4-8-27(30)31)36(32,33)16-22-9-10-35-29-22;1-10-8-12(23)3-5-14(10)29-15-6-4-13(9-11(15)2-7-16(29)30)34(31,32)33-22-20(27)18(25)17(24)19(26)21(22)28;1-13-10-15(21)3-5-18(13)23-19-6-4-17(11-14(19)2-7-20(23)24)28(25,26)12-16-8-9-27-22-16;1-11-6-2-5(9)3-7(4-6)12-8-10;4-3-1-2-6-5-3;;;/h3-15H,16H2,1-2H3;2-9H,1H3;2-11H,12H2,1H3;2-4,10H,1H3;1-2H,(H2,4,5);3*1H3.
What are the key properties of CID 157121611?
CID 157121611 has a molecular weight of 1912.08 g/mol, XLogP of 16.82, 17 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157121611 is sourced from PubChem (CID 157121611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).