About CID 162086479
CID 162086479 (PubChem CID 162086479) has the molecular formula C156H124F6Ir6N11O6-9
and a molecular weight of 3516.07 g/mol.
Molecular Properties
| Compound Name | CID 162086479 |
|---|
| PubChem CID | 162086479 |
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| Molecular Formula | C156H124F6Ir6N11O6-9 |
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| Molecular Weight | 3516.07 g/mol |
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| Exact Mass | 3518.75 |
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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)c2ccc[c-]c2-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]1=C(c2ccccn2)CCC=C1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12 |
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| InChI | InChI=1S/C19H12N.3C18H13FN.C18H14N.2C15H10N.C11H10N.C9H5F3N3.3C5H8O2.6Ir/c1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)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;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;;;;;;/h1-8,10-13H;3*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;1-8,10-11H;1-7,9-11H;1-2,4-5,8-9H,3,7H2;1-5H;3*3,6H,1-2H3;;;;;;/q9*-1;;;;;;;;; |
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| InChIKey | NUJSUCNIKHRQTL-UHFFFAOYSA-N |
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| XLogP | 37.88 |
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| TPSA | 254.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 8 |
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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 | 3516.07 |
| LogP ≤ 5 | 37.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 16 |
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 162086479?
The IUPAC name of CID 162086479 (CID 162086479) is not available.
What is the SMILES notation for CID 162086479?
The canonical SMILES for CID 162086479 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)c2ccc[c-]c2-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]1=C(c2ccccn2)CCC=C1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 162086479?
The InChIKey is NUJSUCNIKHRQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.3C18H13FN.C18H14N.2C15H10N.C11H10N.C9H5F3N3.3C5H8O2.6Ir/c1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)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;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;;;;;;/h1-8,10-13H;3*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;1-8,10-11H;1-7,9-11H;1-2,4-5,8-9H,3,7H2;1-5H;3*3,6H,1-2H3;;;;;;/q9*-1;;;;;;;;;.
What are the key properties of CID 162086479?
CID 162086479 has a molecular weight of 3516.07 g/mol, XLogP of 37.88, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162086479 is sourced from PubChem (CID 162086479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).