About CID 158293752
CID 158293752 (PubChem CID 158293752) has the molecular formula C108H122F6Ir5N5O8-5
and a molecular weight of 2707.35 g/mol.
Molecular Properties
| Compound Name | CID 158293752 |
|---|
| PubChem CID | 158293752 |
|---|
| Molecular Formula | C108H122F6Ir5N5O8-5 |
|---|
| Molecular Weight | 2707.35 g/mol |
|---|
| Exact Mass | 2709.83 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2cc3ccccc3cn2)c1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[Ir].[Ir].[Ir].[Ir].[Ir] |
|---|
| InChI | InChI=1S/C19H18N.C16H9F3N.C16H11FN.C16H12N.C15H8F2N.C11H20O2.3C5H8O2.5Ir.10H2/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-8-14(9-12)16-10-13-6-2-3-7-15(13)11-17-16;16-12-7-11(8-13(17)9-12)15-14-4-2-1-3-10(14)5-6-18-15;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;;;;;;;;;;;;/h4-8,10-13H,1-3H3;1-5,7-10H;2-5,7-10H,1H3;2-7,9-11H,1H3;1-7,9H;7H2,1-6H3;3*3H2,1-2H3;;;;;;10*1H/q5*-1;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;4*1+1D;6*1+1 |
|---|
| InChIKey | QLYQXGOEQJDTID-ZSDFYIPRSA-N |
|---|
| XLogP | 28.58 |
|---|
| TPSA | 201.01 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 132 |
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| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2707.35 |
| LogP ≤ 5 | 28.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158293752?
The IUPAC name of CID 158293752 (CID 158293752) is not available.
What is the SMILES notation for CID 158293752?
The canonical SMILES for CID 158293752 is CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2cc3ccccc3cn2)c1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158293752?
The InChIKey is QLYQXGOEQJDTID-ZSDFYIPRSA-N. The full InChI is InChI=1S/C19H18N.C16H9F3N.C16H11FN.C16H12N.C15H8F2N.C11H20O2.3C5H8O2.5Ir.10H2/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-8-14(9-12)16-10-13-6-2-3-7-15(13)11-17-16;16-12-7-11(8-13(17)9-12)15-14-4-2-1-3-10(14)5-6-18-15;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;;;;;;;;;;;;/h4-8,10-13H,1-3H3;1-5,7-10H;2-5,7-10H,1H3;2-7,9-11H,1H3;1-7,9H;7H2,1-6H3;3*3H2,1-2H3;;;;;;10*1H/q5*-1;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;4*1+1D;6*1+1.
What are the key properties of CID 158293752?
CID 158293752 has a molecular weight of 2707.35 g/mol, XLogP of 28.58, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158293752 is sourced from PubChem (CID 158293752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).