About CID 159163021
CID 159163021 (PubChem CID 159163021) has the molecular formula C155H121F5Ir6N11O8-9
and a molecular weight of 3514.03 g/mol.
Molecular Properties
| Compound Name | CID 159163021 |
|---|
| PubChem CID | 159163021 |
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| Molecular Formula | C155H121F5Ir6N11O8-9 |
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| Molecular Weight | 3514.03 g/mol |
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| Exact Mass | 3516.71 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12 |
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| InChI | InChI=1S/C20H16NO2.C19H12N.2C18H13FN.3C15H10N.C11H8N.C9H5F3N3.3C5H8O2.6Ir/c1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;2*3-5,7-10H,1-2H3;1-8,10-11H;2*1-7,9-11H;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;/q9*-1;;;;;;;;; |
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| InChIKey | SFOITDMVXZPDGC-UHFFFAOYSA-N |
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| XLogP | 36.80 |
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| TPSA | 273.36 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 185 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3514.03 |
| LogP ≤ 5 | 36.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159163021?
The IUPAC name of CID 159163021 (CID 159163021) is not available.
What is the SMILES notation for CID 159163021?
The canonical SMILES for CID 159163021 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 159163021?
The InChIKey is SFOITDMVXZPDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C19H12N.2C18H13FN.3C15H10N.C11H8N.C9H5F3N3.3C5H8O2.6Ir/c1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;2*3-5,7-10H,1-2H3;1-8,10-11H;2*1-7,9-11H;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;/q9*-1;;;;;;;;;.
What are the key properties of CID 159163021?
CID 159163021 has a molecular weight of 3514.03 g/mol, XLogP of 36.80, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159163021 is sourced from PubChem (CID 159163021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).