About CID 158278991
CID 158278991 (PubChem CID 158278991) has the molecular formula C129H103F5Ir5N9O8-7
and a molecular weight of 2963.37 g/mol.
Molecular Properties
| Compound Name | CID 158278991 |
|---|
| PubChem CID | 158278991 |
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| Molecular Formula | C129H103F5Ir5N9O8-7 |
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| Molecular Weight | 2963.37 g/mol |
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| Exact Mass | 2965.60 |
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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].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12 |
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| InChI | InChI=1S/C20H16NO2.C19H12N.2C18H13FN.2C15H10N.C9H5F3N3.3C5H8O2.5Ir/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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;1-7,9-11H;1-5H;3*3,6H,1-2H3;;;;;/q7*-1;;;;;;;; |
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| InChIKey | DTZNEDBCOGZUSL-UHFFFAOYSA-N |
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| XLogP | 30.55 |
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| TPSA | 247.58 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 156 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2963.37 |
| LogP ≤ 5 | 30.55 |
| 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 158278991?
The IUPAC name of CID 158278991 (CID 158278991) is not available.
What is the SMILES notation for CID 158278991?
The canonical SMILES for CID 158278991 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].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 158278991?
The InChIKey is DTZNEDBCOGZUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C19H12N.2C18H13FN.2C15H10N.C9H5F3N3.3C5H8O2.5Ir/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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;1-7,9-11H;1-5H;3*3,6H,1-2H3;;;;;/q7*-1;;;;;;;;.
What are the key properties of CID 158278991?
CID 158278991 has a molecular weight of 2963.37 g/mol, XLogP of 30.55, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158278991 is sourced from PubChem (CID 158278991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).