About CID 159192356
CID 159192356 (PubChem CID 159192356) has the molecular formula C85H113B2BrF2N6NaO27S
and a molecular weight of 1845.43 g/mol.
Molecular Properties
| Compound Name | CID 159192356 |
|---|
| PubChem CID | 159192356 |
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| Molecular Formula | C85H113B2BrF2N6NaO27S |
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| Molecular Weight | 1845.43 g/mol |
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| Exact Mass | 1843.66 |
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| IUPAC Name | — |
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| SMILES | C.C.C.C1CCOC1.CCOC(=O)C(=O)Cc1cccc(OC)c1[N+](=O)[O-].CCOC(=O)C(=O)OCC.CCOC(=O)c1[nH]c2c(OC)cccc2c1-c1ccc(F)cc1.CCOC(=O)c1[nH]c2c(OC)cccc2c1Br.CCOC(=O)c1cc2cccc(OC)c2[nH]1.CCOCC.COc1cccc(C)c1[N+](=O)[O-].OB(O)c1ccc(F)cc1.[B]=NS.[H][H].[Na+].[OH-] |
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| InChI | InChI=1S/C18H16FNO3.C12H12BrNO3.C12H13NO6.C12H13NO3.C8H9NO3.C6H6BFO2.C6H10O4.C4H8O.C4H10O.3CH4.BHNS.Na.H2O.H2/c1-3-23-18(21)17-15(11-7-9-12(19)10-8-11)13-5-4-6-14(22-2)16(13)20-17;1-3-17-12(15)11-9(13)7-5-4-6-8(16-2)10(7)14-11;1-3-19-12(15)9(14)7-8-5-4-6-10(18-2)11(8)13(16)17;1-3-16-12(14)9-7-8-5-4-6-10(15-2)11(8)13-9;1-6-4-3-5-7(12-2)8(6)9(10)11;8-6-3-1-5(2-4-6)7(9)10;1-3-9-5(7)6(8)10-4-2;1-2-4-5-3-1;1-3-5-4-2;;;;1-2-3;;;/h4-10,20H,3H2,1-2H3;4-6,14H,3H2,1-2H3;4-6H,3,7H2,1-2H3;4-7,13H,3H2,1-2H3;3-5H,1-2H3;1-4,9-10H;3-4H2,1-2H3;1-4H2;3-4H2,1-2H3;3*1H4;3H;;1H2;1H/q;;;;;;;;;;;;;+1;;/p-1 |
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| InChIKey | IKMLORIXDOAKOZ-UHFFFAOYSA-M |
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| XLogP | 13.44 |
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| TPSA | 455.95 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 29 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 125 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1845.43 |
| LogP ≤ 5 | 13.44 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159192356?
The IUPAC name of CID 159192356 (CID 159192356) is not available.
What is the SMILES notation for CID 159192356?
The canonical SMILES for CID 159192356 is C.C.C.C1CCOC1.CCOC(=O)C(=O)Cc1cccc(OC)c1[N+](=O)[O-].CCOC(=O)C(=O)OCC.CCOC(=O)c1[nH]c2c(OC)cccc2c1-c1ccc(F)cc1.CCOC(=O)c1[nH]c2c(OC)cccc2c1Br.CCOC(=O)c1cc2cccc(OC)c2[nH]1.CCOCC.COc1cccc(C)c1[N+](=O)[O-].OB(O)c1ccc(F)cc1.[B]=NS.[H][H].[Na+].[OH-].
What is the InChIKey of CID 159192356?
The InChIKey is IKMLORIXDOAKOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16FNO3.C12H12BrNO3.C12H13NO6.C12H13NO3.C8H9NO3.C6H6BFO2.C6H10O4.C4H8O.C4H10O.3CH4.BHNS.Na.H2O.H2/c1-3-23-18(21)17-15(11-7-9-12(19)10-8-11)13-5-4-6-14(22-2)16(13)20-17;1-3-17-12(15)11-9(13)7-5-4-6-8(16-2)10(7)14-11;1-3-19-12(15)9(14)7-8-5-4-6-10(18-2)11(8)13(16)17;1-3-16-12(14)9-7-8-5-4-6-10(15-2)11(8)13-9;1-6-4-3-5-7(12-2)8(6)9(10)11;8-6-3-1-5(2-4-6)7(9)10;1-3-9-5(7)6(8)10-4-2;1-2-4-5-3-1;1-3-5-4-2;;;;1-2-3;;;/h4-10,20H,3H2,1-2H3;4-6,14H,3H2,1-2H3;4-6H,3,7H2,1-2H3;4-7,13H,3H2,1-2H3;3-5H,1-2H3;1-4,9-10H;3-4H2,1-2H3;1-4H2;3-4H2,1-2H3;3*1H4;3H;;1H2;1H/q;;;;;;;;;;;;;+1;;/p-1.
What are the key properties of CID 159192356?
CID 159192356 has a molecular weight of 1845.43 g/mol, XLogP of 13.44, 23 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159192356 is sourced from PubChem (CID 159192356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).