About bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine)
bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine) (PubChem CID 157071022) has the molecular formula C93H96Ir3N6O12-6
and a molecular weight of 2066.47 g/mol. Its IUPAC name is bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine).
Molecular Properties
| Compound Name | bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine) |
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| PubChem CID | 157071022 |
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| Molecular Formula | C93H96Ir3N6O12-6 |
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| Molecular Weight | 2066.47 g/mol |
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| Exact Mass | 2067.60 |
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| IUPAC Name | bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine) |
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| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)Oc1ccc[c-]c1-c1ccccn1.CC(C)Oc1ccc[c-]c1-c1ccccn1.CCOc1ccc[c-]c1-c1ccccn1.CCOc1ccc[c-]c1-c1ccccn1.COc1ccc[c-]c1-c1ccccn1.COc1ccc[c-]c1-c1ccccn1.[Ir].[Ir].[Ir] |
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| InChI | InChI=1S/2C14H14NO.2C13H12NO.2C12H10NO.3C5H8O2.3Ir/c2*1-11(2)16-14-9-4-3-7-12(14)13-8-5-6-10-15-13;2*1-2-15-13-9-4-3-7-11(13)12-8-5-6-10-14-12;2*1-14-12-8-3-2-6-10(12)11-7-4-5-9-13-11;3*1-4(6)3-5(2)7;;;/h2*3-6,8-11H,1-2H3;2*3-6,8-10H,2H2,1H3;2*2-5,7-9H,1H3;3*3,6H,1-2H3;;;/q6*-1;;;;;; |
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| InChIKey | UFVXMNLIGVYBSJ-UHFFFAOYSA-N |
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| XLogP | 20.79 |
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| TPSA | 244.62 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 114 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 2066.47 |
| LogP ≤ 5 | 20.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
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'} |
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Analyze bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine) with MolForge
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Frequently Asked Questions
What is the IUPAC name of bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine)?
The IUPAC name of bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine) (CID 157071022) is bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine).
What is the SMILES notation for bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine)?
The canonical SMILES for bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)Oc1ccc[c-]c1-c1ccccn1.CC(C)Oc1ccc[c-]c1-c1ccccn1.CCOc1ccc[c-]c1-c1ccccn1.CCOc1ccc[c-]c1-c1ccccn1.COc1ccc[c-]c1-c1ccccn1.COc1ccc[c-]c1-c1ccccn1.[Ir].[Ir].[Ir].
What is the InChIKey of bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine)?
The InChIKey is UFVXMNLIGVYBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14NO.2C13H12NO.2C12H10NO.3C5H8O2.3Ir/c2*1-11(2)16-14-9-4-3-7-12(14)13-8-5-6-10-15-13;2*1-2-15-13-9-4-3-7-11(13)12-8-5-6-10-14-12;2*1-14-12-8-3-2-6-10(12)11-7-4-5-9-13-11;3*1-4(6)3-5(2)7;;;/h2*3-6,8-11H,1-2H3;2*3-6,8-10H,2H2,1H3;2*2-5,7-9H,1H3;3*3,6H,1-2H3;;;/q6*-1;;;;;;.
What are the key properties of bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine)?
bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine) has a molecular weight of 2066.47 g/mol, XLogP of 20.79, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-ethoxybenzene-6-id-1-yl)pyridine);tris(4-hydroxypent-3-en-2-one);tris(iridium);bis(2-(2-methoxybenzene-6-id-1-yl)pyridine);bis(2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine) is sourced from PubChem (CID 157071022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).