About CID 158785760
CID 158785760 (PubChem CID 158785760) has the molecular formula C105H71F11Ir4N25O4-7
and a molecular weight of 2724.74 g/mol.
Molecular Properties
| Compound Name | CID 158785760 |
|---|
| PubChem CID | 158785760 |
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| Molecular Formula | C105H71F11Ir4N25O4-7 |
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| Molecular Weight | 2724.74 g/mol |
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| Exact Mass | 2726.45 |
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| IUPAC Name | — |
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| SMILES | Cc1cn(C)c(-c2[c-]cc(F)nc2F)n1.Cc1cn(C)c(-c2[c-]ccnc2F)n1.Cc1cn2c3ccccc3c3nc(C#N)c[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir].[Ir].[Ir].[Ir] |
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| InChI | InChI=1S/C16H9N4.C15H10N3.2C13H10N2O2.C10H8F2N3.C10H5F2N2.C10H9FN3.2C9H5F3N3.4Ir/c1-10-9-20-14-5-3-2-4-12(14)15-13(16(20)18-10)7-6-11(8-17)19-15;1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-5-15(2)10(13-6)7-3-4-8(11)14-9(7)12;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-7-6-14(2)10(13-7)8-4-3-5-12-9(8)11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;/h2-6,9H,1H3;2-5,7-9H,1H3;2*2-7H,1H3,(H,16,17);4-5H,1-2H3;1-3,5-6H;3,5-6H,1-2H3;2*1-5H;;;;/q2*-1;;;5*-1;;;; |
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| InChIKey | OJNDTLPGJMXECL-UHFFFAOYSA-N |
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| XLogP | 21.06 |
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| TPSA | 361.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 25 |
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| Rotatable Bonds | 7 |
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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 | 2724.74 |
| LogP ≤ 5 | 21.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 158785760?
The IUPAC name of CID 158785760 (CID 158785760) is not available.
What is the SMILES notation for CID 158785760?
The canonical SMILES for CID 158785760 is Cc1cn(C)c(-c2[c-]cc(F)nc2F)n1.Cc1cn(C)c(-c2[c-]ccnc2F)n1.Cc1cn2c3ccccc3c3nc(C#N)c[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158785760?
The InChIKey is OJNDTLPGJMXECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N4.C15H10N3.2C13H10N2O2.C10H8F2N3.C10H5F2N2.C10H9FN3.2C9H5F3N3.4Ir/c1-10-9-20-14-5-3-2-4-12(14)15-13(16(20)18-10)7-6-11(8-17)19-15;1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-5-15(2)10(13-6)7-3-4-8(11)14-9(7)12;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-7-6-14(2)10(13-7)8-4-3-5-12-9(8)11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;/h2-6,9H,1H3;2-5,7-9H,1H3;2*2-7H,1H3,(H,16,17);4-5H,1-2H3;1-3,5-6H;3,5-6H,1-2H3;2*1-5H;;;;/q2*-1;;;5*-1;;;;.
What are the key properties of CID 158785760?
CID 158785760 has a molecular weight of 2724.74 g/mol, XLogP of 21.06, 7 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158785760 is sourced from PubChem (CID 158785760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).