About CID 159065841
CID 159065841 (PubChem CID 159065841) has the molecular formula C93H101B4Br4Cl3N9O14S4
and a molecular weight of 2166.37 g/mol.
Molecular Properties
| Compound Name | CID 159065841 |
|---|
| PubChem CID | 159065841 |
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| Molecular Formula | C93H101B4Br4Cl3N9O14S4 |
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| Molecular Weight | 2166.37 g/mol |
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| Exact Mass | 2160.25 |
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| IUPAC Name | — |
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| SMILES | C1CCOC1.C1COCCN1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc2ccccc2o1.Cc1oc2ccccc2c1-c1nc(Cl)nc2c(Br)csc12.Cc1oc2ccccc2c1-c1nc(N2CCOCC2)nc2c(Br)csc12.Cc1oc2ccccc2c1B1OC(C)(C)C(C)(C)O1.Cc1oc2ccccc2c1Br.Clc1nc(Cl)c2scc(Br)c2n1.[B]=NS |
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| InChI | InChI=1S/C19H16BrN3O2S.C15H19BO3.C15H8BrClN2OS.C12H24B2O4.C9H7BrO.C9H8O.C6HBrCl2N2S.C4H9NO.C4H8O.BHNS/c1-11-15(12-4-2-3-5-14(12)25-11)17-18-16(13(20)10-26-18)21-19(22-17)23-6-8-24-9-7-23;1-10-13(11-8-6-7-9-12(11)17-10)16-18-14(2,3)15(4,5)19-16;1-7-11(8-4-2-3-5-10(8)20-7)13-14-12(9(16)6-21-14)18-15(17)19-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-9(10)7-4-2-3-5-8(7)11-6;1-7-6-8-4-2-3-5-9(8)10-7;7-2-1-12-4-3(2)10-6(9)11-5(4)8;1-3-6-4-2-5-1;1-2-4-5-3-1;1-2-3/h2-5,10H,6-9H2,1H3;6-9H,1-5H3;2-6H,1H3;1-8H3;2-5H,1H3;2-6H,1H3;1H;5H,1-4H2;1-4H2;3H |
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| InChIKey | YSPOTNABZWUFOT-UHFFFAOYSA-N |
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| XLogP | 26.72 |
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| TPSA | 253.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 27 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 131 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2166.37 |
| LogP ≤ 5 | 26.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159065841?
The IUPAC name of CID 159065841 (CID 159065841) is not available.
What is the SMILES notation for CID 159065841?
The canonical SMILES for CID 159065841 is C1CCOC1.C1COCCN1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc2ccccc2o1.Cc1oc2ccccc2c1-c1nc(Cl)nc2c(Br)csc12.Cc1oc2ccccc2c1-c1nc(N2CCOCC2)nc2c(Br)csc12.Cc1oc2ccccc2c1B1OC(C)(C)C(C)(C)O1.Cc1oc2ccccc2c1Br.Clc1nc(Cl)c2scc(Br)c2n1.[B]=NS.
What is the InChIKey of CID 159065841?
The InChIKey is YSPOTNABZWUFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S.C15H19BO3.C15H8BrClN2OS.C12H24B2O4.C9H7BrO.C9H8O.C6HBrCl2N2S.C4H9NO.C4H8O.BHNS/c1-11-15(12-4-2-3-5-14(12)25-11)17-18-16(13(20)10-26-18)21-19(22-17)23-6-8-24-9-7-23;1-10-13(11-8-6-7-9-12(11)17-10)16-18-14(2,3)15(4,5)19-16;1-7-11(8-4-2-3-5-10(8)20-7)13-14-12(9(16)6-21-14)18-15(17)19-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-9(10)7-4-2-3-5-8(7)11-6;1-7-6-8-4-2-3-5-9(8)10-7;7-2-1-12-4-3(2)10-6(9)11-5(4)8;1-3-6-4-2-5-1;1-2-4-5-3-1;1-2-3/h2-5,10H,6-9H2,1H3;6-9H,1-5H3;2-6H,1H3;1-8H3;2-5H,1H3;2-6H,1H3;1H;5H,1-4H2;1-4H2;3H.
What are the key properties of CID 159065841?
CID 159065841 has a molecular weight of 2166.37 g/mol, XLogP of 26.72, 5 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159065841 is sourced from PubChem (CID 159065841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).