About CID 159386640
CID 159386640 (PubChem CID 159386640) has the molecular formula C129H99BF3Ir6N9O7PtS-9
and a molecular weight of 3335.52 g/mol.
Molecular Properties
| Compound Name | CID 159386640 |
|---|
| PubChem CID | 159386640 |
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| Molecular Formula | C129H99BF3Ir6N9O7PtS-9 |
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| Molecular Weight | 3335.52 g/mol |
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| Exact Mass | 3338.49 |
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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.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[B]1C=C[C-]=C1c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12 |
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| InChI | InChI=1S/C17H10NS.2C15H10N.C13H8NO.C12H7F3N.3C11H8N.C9H6BN.3C5H8O2.6Ir.Pt/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-7-11-9(5-1)8-4-3-6-10-8;3*1-4(6)3-5(2)7;;;;;;;/h1-8,10-11H;2*1-7,9-11H;1-6,8-9H;1-4,6-8H;3*1-6,8-9H;1-3,5-7H;3*3,6H,1-2H3;;;;;;;/q9*-1;;;;;;;;;; |
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| InChIKey | NPOPTKBLRKVYMS-UHFFFAOYSA-N |
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| XLogP | 31.38 |
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| TPSA | 241.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 157 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3335.52 |
| LogP ≤ 5 | 31.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159386640?
The IUPAC name of CID 159386640 (CID 159386640) is not available.
What is the SMILES notation for CID 159386640?
The canonical SMILES for CID 159386640 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[B]1C=C[C-]=C1c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 159386640?
The InChIKey is NPOPTKBLRKVYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.2C15H10N.C13H8NO.C12H7F3N.3C11H8N.C9H6BN.3C5H8O2.6Ir.Pt/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-7-11-9(5-1)8-4-3-6-10-8;3*1-4(6)3-5(2)7;;;;;;;/h1-8,10-11H;2*1-7,9-11H;1-6,8-9H;1-4,6-8H;3*1-6,8-9H;1-3,5-7H;3*3,6H,1-2H3;;;;;;;/q9*-1;;;;;;;;;;.
What are the key properties of CID 159386640?
CID 159386640 has a molecular weight of 3335.52 g/mol, XLogP of 31.38, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159386640 is sourced from PubChem (CID 159386640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).