About CID 158189219
CID 158189219 (PubChem CID 158189219) has the molecular formula C124H99F2Ir6N8O9-7
and a molecular weight of 3036.50 g/mol.
Molecular Properties
| Compound Name | CID 158189219 |
|---|
| PubChem CID | 158189219 |
|---|
| Molecular Formula | C124H99F2Ir6N8O9-7 |
|---|
| Molecular Weight | 3036.50 g/mol |
|---|
| Exact Mass | 3039.53 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12 |
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| InChI | InChI=1S/C16H8F2N.4C15H10N.C14H9N2.C11H8N.C8H10O3.3C5H8O2.6Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(9)8-6(10)3-2-4-7(8)11;3*1-4(6)3-5(2)7;;;;;;/h1-4,6-9H;3*1-7,9-11H;1-6,8-11H;1-5,7-10H;1-6,8-9H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;; |
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| InChIKey | IOZFQUZVRKGLEU-UHFFFAOYSA-N |
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| XLogP | 28.85 |
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| TPSA | 269.39 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 149 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3036.50 |
| LogP ≤ 5 | 28.85 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 17 |
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': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158189219?
The IUPAC name of CID 158189219 (CID 158189219) is not available.
What is the SMILES notation for CID 158189219?
The canonical SMILES for CID 158189219 is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12.
What is the InChIKey of CID 158189219?
The InChIKey is IOZFQUZVRKGLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N.4C15H10N.C14H9N2.C11H8N.C8H10O3.3C5H8O2.6Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(9)8-6(10)3-2-4-7(8)11;3*1-4(6)3-5(2)7;;;;;;/h1-4,6-9H;3*1-7,9-11H;1-6,8-11H;1-5,7-10H;1-6,8-9H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;.
What are the key properties of CID 158189219?
CID 158189219 has a molecular weight of 3036.50 g/mol, XLogP of 28.85, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158189219 is sourced from PubChem (CID 158189219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).