About CID 159119871
CID 159119871 (PubChem CID 159119871) has the molecular formula C87H114B4Br2I8N11O16
and a molecular weight of 2788.22 g/mol.
Molecular Properties
| Compound Name | CID 159119871 |
|---|
| PubChem CID | 159119871 |
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| Molecular Formula | C87H114B4Br2I8N11O16 |
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| Molecular Weight | 2788.22 g/mol |
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| Exact Mass | 2785.95 |
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| IUPAC Name | — |
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| SMILES | Brc1ccccn1.C.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccccn3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(-c3ccccn3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.CC(I)I.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CI.IC(I)I.ICI |
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| InChI | InChI=1S/C18H25BN2O4.C17H17BN3O4.C17H17N3O2.C12H24B2O4.C12H13BrN2O2.C5H4BrN.C2H4I2.CHI3.CH2I2.CH3I.CH4/c1-16(2,3)23-15(22)21-11-9-12-13(8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-17(2,3)24-16(22)21-14(25-18-23)10-12-11(7-9-20-15(12)21)13-6-4-5-8-19-13;1-17(2,3)22-16(21)20-11-8-13-12(7-10-19-15(13)20)14-6-4-5-9-18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;6-5-3-1-2-4-7-5;1-2(3)4;2-1(3)4;2-1-3;1-2;/h8-11H,1-7H3;4-10,23H,1-3H3;4-11H,1-3H3;1-8H3;4-7H,1-3H3;1-4H;2H,1H3;1H;1H2;1H3;1H4 |
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| InChIKey | ABYDBYGKFYFMDJ-UHFFFAOYSA-N |
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| XLogP | 25.74 |
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| TPSA | 299.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 27 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 128 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2788.22 |
| LogP ≤ 5 | 25.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159119871?
The IUPAC name of CID 159119871 (CID 159119871) is not available.
What is the SMILES notation for CID 159119871?
The canonical SMILES for CID 159119871 is Brc1ccccn1.C.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccccn3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(-c3ccccn3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.CC(I)I.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CI.IC(I)I.ICI.
What is the InChIKey of CID 159119871?
The InChIKey is ABYDBYGKFYFMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O4.C17H17BN3O4.C17H17N3O2.C12H24B2O4.C12H13BrN2O2.C5H4BrN.C2H4I2.CHI3.CH2I2.CH3I.CH4/c1-16(2,3)23-15(22)21-11-9-12-13(8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-17(2,3)24-16(22)21-14(25-18-23)10-12-11(7-9-20-15(12)21)13-6-4-5-8-19-13;1-17(2,3)22-16(21)20-11-8-13-12(7-10-19-15(13)20)14-6-4-5-9-18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;6-5-3-1-2-4-7-5;1-2(3)4;2-1(3)4;2-1-3;1-2;/h8-11H,1-7H3;4-10,23H,1-3H3;4-11H,1-3H3;1-8H3;4-7H,1-3H3;1-4H;2H,1H3;1H;1H2;1H3;1H4.
What are the key properties of CID 159119871?
CID 159119871 has a molecular weight of 2788.22 g/mol, XLogP of 25.74, 6 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159119871 is sourced from PubChem (CID 159119871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).