About CID 159469990
CID 159469990 (PubChem CID 159469990) has the molecular formula C76H98BBr5N8O14S15
and a molecular weight of 2239.00 g/mol.
Molecular Properties
| Compound Name | CID 159469990 |
|---|
| PubChem CID | 159469990 |
|---|
| Molecular Formula | C76H98BBr5N8O14S15 |
|---|
| Molecular Weight | 2239.00 g/mol |
|---|
| Exact Mass | 2231.90 |
|---|
| IUPAC Name | — |
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| SMILES | BrB(Br)Br.C#CC(C)=O.CC#N.CC(=O)c1cc(C(=O)OC(C)(C)C)n2ccc(C)cc12.CC(=O)c1ccn2ccc(C)cc12.CC(C)(C)OC(=O)CBr.CCOC(=O)C=[N+]=[N-].CCOC(=O)Cc1cc(C(C)=O)c2cc(C)ccn12.Cc1cc[n+](CC(=O)OC(C)(C)C)cc1.Cc1ccncc1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.[Br-] |
|---|
| InChI | InChI=1S/C16H19NO3.C15H17NO3.C12H18NO2.C11H11NO.C6H11BrO2.C6H7N.C4H6N2O2.C4H4O.C2H3N.BBr3.BrH.S5.S4.S3.S2.H2S/c1-10-6-7-17-13(8-10)12(11(2)18)9-14(17)15(19)20-16(3,4)5;1-4-19-15(18)9-12-8-13(11(3)17)14-7-10(2)5-6-16(12)14;1-10-5-7-13(8-6-10)9-11(14)15-12(2,3)4;1-8-3-5-12-6-4-10(9(2)13)11(12)7-8;1-6(2,3)9-5(8)4-7;1-6-2-4-7-5-3-6;1-2-8-4(7)3-6-5;1-3-4(2)5;1-2-3;2-1(3)4;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h6-9H,1-5H3;5-8H,4,9H2,1-3H3;5-8H,9H2,1-4H3;3-7H,1-2H3;4H2,1-3H3;2-5H,1H3;3H,2H2,1H3;1H,2H3;1H3;;1H;;;;;1H2/q;;+1;;;;;;;;;;;;;/p-1 |
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| InChIKey | ZLINPEYAPCMBMR-UHFFFAOYSA-M |
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| XLogP | 12.98 |
|---|
| TPSA | 289.97 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 27 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 119 |
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| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2239.00 |
| LogP ≤ 5 | 12.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159469990?
The IUPAC name of CID 159469990 (CID 159469990) is not available.
What is the SMILES notation for CID 159469990?
The canonical SMILES for CID 159469990 is BrB(Br)Br.C#CC(C)=O.CC#N.CC(=O)c1cc(C(=O)OC(C)(C)C)n2ccc(C)cc12.CC(=O)c1ccn2ccc(C)cc12.CC(C)(C)OC(=O)CBr.CCOC(=O)C=[N+]=[N-].CCOC(=O)Cc1cc(C(C)=O)c2cc(C)ccn12.Cc1cc[n+](CC(=O)OC(C)(C)C)cc1.Cc1ccncc1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.[Br-].
What is the InChIKey of CID 159469990?
The InChIKey is ZLINPEYAPCMBMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19NO3.C15H17NO3.C12H18NO2.C11H11NO.C6H11BrO2.C6H7N.C4H6N2O2.C4H4O.C2H3N.BBr3.BrH.S5.S4.S3.S2.H2S/c1-10-6-7-17-13(8-10)12(11(2)18)9-14(17)15(19)20-16(3,4)5;1-4-19-15(18)9-12-8-13(11(3)17)14-7-10(2)5-6-16(12)14;1-10-5-7-13(8-6-10)9-11(14)15-12(2,3)4;1-8-3-5-12-6-4-10(9(2)13)11(12)7-8;1-6(2,3)9-5(8)4-7;1-6-2-4-7-5-3-6;1-2-8-4(7)3-6-5;1-3-4(2)5;1-2-3;2-1(3)4;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h6-9H,1-5H3;5-8H,4,9H2,1-3H3;5-8H,9H2,1-4H3;3-7H,1-2H3;4H2,1-3H3;2-5H,1H3;3H,2H2,1H3;1H,2H3;1H3;;1H;;;;;1H2/q;;+1;;;;;;;;;;;;;/p-1.
What are the key properties of CID 159469990?
CID 159469990 has a molecular weight of 2239.00 g/mol, XLogP of 12.98, 12 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159469990 is sourced from PubChem (CID 159469990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).