About CID 158304288
CID 158304288 (PubChem CID 158304288) has the molecular formula C119H97F3Ir4N8O4-4
and a molecular weight of 2529.00 g/mol.
Molecular Properties
| Compound Name | CID 158304288 |
|---|
| PubChem CID | 158304288 |
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| Molecular Formula | C119H97F3Ir4N8O4-4 |
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| Molecular Weight | 2529.00 g/mol |
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| Exact Mass | 2530.61 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12 |
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| InChI | InChI=1S/C25H21N2.C23H17N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.4Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-4-10-19(11-5-1)23-18-22(16-17-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;/h4-12,14H,13H2,1-3H3;1-10,12-18H;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;;/q+1;5*-1;;;;;; |
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| InChIKey | NEMIVRVXEQQPOR-UHFFFAOYSA-N |
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| XLogP | 29.19 |
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| TPSA | 150.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 138 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2529.00 |
| LogP ≤ 5 | 29.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158304288?
The IUPAC name of CID 158304288 (CID 158304288) is not available.
What is the SMILES notation for CID 158304288?
The canonical SMILES for CID 158304288 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 158304288?
The InChIKey is NEMIVRVXEQQPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.C23H17N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.4Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-4-10-19(11-5-1)23-18-22(16-17-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;/h4-12,14H,13H2,1-3H3;1-10,12-18H;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;;/q+1;5*-1;;;;;;.
What are the key properties of CID 158304288?
CID 158304288 has a molecular weight of 2529.00 g/mol, XLogP of 29.19, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158304288 is sourced from PubChem (CID 158304288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).