About CID 158469061
CID 158469061 (PubChem CID 158469061) has the molecular formula C100H101B3Br4Cl4IN8O9P
and a molecular weight of 2210.70 g/mol.
Molecular Properties
| Compound Name | CID 158469061 |
|---|
| PubChem CID | 158469061 |
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| Molecular Formula | C100H101B3Br4Cl4IN8O9P |
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| Molecular Weight | 2210.70 g/mol |
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| Exact Mass | 2204.22 |
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| IUPAC Name | — |
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| SMILES | Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.Brc1ccc(I)cc1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.Nc1ccccc1N(C(=O)c1ccc(Br)cc1)c1ccccc1.Nc1ccccc1Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=P(Cl)(Cl)Cl.[B]B1OC(C)(C)C(C)(C)O1.[B]c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1 |
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| InChI | InChI=1S/C19H13BN2.C19H15BrN2O.C19H13BrN2.C12H12N2.C7H4BrClO.C6H12B2O2.C6H4BrI.2C6H14O2.Cl3OP/c20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;20-15-12-10-14(11-13-15)19(23)22(16-6-2-1-3-7-16)18-9-5-4-8-17(18)21;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-3-1-5(2-4-6)7(9)10;1-5(2)6(3,4)10-8(7)9-5;7-5-1-3-6(8)4-2-5;2*1-5(2,7)6(3,4)8;1-5(2,3)4/h1-13H;1-13H,21H2;1-13H;1-9,14H,13H2;1-4H;1-4H3;1-4H;2*7-8H,1-4H3; |
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| InChIKey | IDGKZONFZSJKOJ-UHFFFAOYSA-N |
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| XLogP | 27.46 |
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| TPSA | 253.54 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 130 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2210.70 |
| LogP ≤ 5 | 27.46 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158469061?
The IUPAC name of CID 158469061 (CID 158469061) is not available.
What is the SMILES notation for CID 158469061?
The canonical SMILES for CID 158469061 is Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.Brc1ccc(I)cc1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.Nc1ccccc1N(C(=O)c1ccc(Br)cc1)c1ccccc1.Nc1ccccc1Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=P(Cl)(Cl)Cl.[B]B1OC(C)(C)C(C)(C)O1.[B]c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.
What is the InChIKey of CID 158469061?
The InChIKey is IDGKZONFZSJKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BN2.C19H15BrN2O.C19H13BrN2.C12H12N2.C7H4BrClO.C6H12B2O2.C6H4BrI.2C6H14O2.Cl3OP/c20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;20-15-12-10-14(11-13-15)19(23)22(16-6-2-1-3-7-16)18-9-5-4-8-17(18)21;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-3-1-5(2-4-6)7(9)10;1-5(2)6(3,4)10-8(7)9-5;7-5-1-3-6(8)4-2-5;2*1-5(2,7)6(3,4)8;1-5(2,3)4/h1-13H;1-13H,21H2;1-13H;1-9,14H,13H2;1-4H;1-4H3;1-4H;2*7-8H,1-4H3;.
What are the key properties of CID 158469061?
CID 158469061 has a molecular weight of 2210.70 g/mol, XLogP of 27.46, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158469061 is sourced from PubChem (CID 158469061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).