About CID 162219639
CID 162219639 (PubChem CID 162219639) has the molecular formula C187H145F7Ir7N13O8-11
and a molecular weight of 4180.80 g/mol.
Molecular Properties
| Compound Name | CID 162219639 |
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| PubChem CID | 162219639 |
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| Molecular Formula | C187H145F7Ir7N13O8-11 |
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| Molecular Weight | 4180.80 g/mol |
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| Exact Mass | 4183.87 |
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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)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].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12 |
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| InChI | InChI=1S/C20H16NO2.C19H12N.4C18H13FN.2C15H10N.2C11H8N.C9H5F3N3.3C5H8O2.7Ir/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;4*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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*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;4*3-5,7-10H,1-2H3;1-8,10-11H;1-7,9-11H;2*1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;;/q11*-1;;;;;;;;;; |
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| InChIKey | FPQOCDIVKXRBRQ-UHFFFAOYSA-N |
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| XLogP | 44.60 |
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| TPSA | 299.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 222 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 4180.80 |
| LogP ≤ 5 | 44.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 20 |
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 162219639?
The IUPAC name of CID 162219639 (CID 162219639) is not available.
What is the SMILES notation for CID 162219639?
The canonical SMILES for CID 162219639 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)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].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 162219639?
The InChIKey is FPQOCDIVKXRBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C19H12N.4C18H13FN.2C15H10N.2C11H8N.C9H5F3N3.3C5H8O2.7Ir/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;4*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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*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;4*3-5,7-10H,1-2H3;1-8,10-11H;1-7,9-11H;2*1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;;/q11*-1;;;;;;;;;;.
What are the key properties of CID 162219639?
CID 162219639 has a molecular weight of 4180.80 g/mol, XLogP of 44.60, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162219639 is sourced from PubChem (CID 162219639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).