About CID 158271143
CID 158271143 (PubChem CID 158271143) has the molecular formula C133H102F6IrN8O10Pt5-6
and a molecular weight of 3253.92 g/mol.
Molecular Properties
| Compound Name | CID 158271143 |
|---|
| PubChem CID | 158271143 |
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| Molecular Formula | C133H102F6IrN8O10Pt5-6 |
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| Molecular Weight | 3253.92 g/mol |
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| Exact Mass | 3252.55 |
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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.CC1(C)c2cc(F)c[c-]c2-c2nccc3c(F)c4ccccc4c1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Pt].[Pt].[Pt].[Pt].[Pt].[c-]1cccc2c1-c1nccc3cccc(c13)C2 |
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| InChI | InChI=1S/C22H14F2N.2C18H14N.2C16H8F2N.C16H10N.2C6H5NO2.3C5H8O2.Ir.5Pt/c1-22(2)17-11-12(23)7-8-15(17)21-18-16(9-10-25-21)20(24)14-6-4-3-5-13(14)19(18)22;2*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;2*17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-17-16(14)15(11)13;2*8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;/h3-7,9-11H,1-2H3;2*3-6,8-11H,1-2H3;2*1-4,6-9H;1-6,8-9H,10H2;2*1-4H,(H,8,9);3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;; |
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| InChIKey | OPJPWUIXDSFBJH-UHFFFAOYSA-N |
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| XLogP | 31.03 |
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| TPSA | 289.62 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 163 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3253.92 |
| LogP ≤ 5 | 31.03 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 16 |
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_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158271143?
The IUPAC name of CID 158271143 (CID 158271143) is not available.
What is the SMILES notation for CID 158271143?
The canonical SMILES for CID 158271143 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2cc(F)c[c-]c2-c2nccc3c(F)c4ccccc4c1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Pt].[Pt].[Pt].[Pt].[Pt].[c-]1cccc2c1-c1nccc3cccc(c13)C2.
What is the InChIKey of CID 158271143?
The InChIKey is OPJPWUIXDSFBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N.2C18H14N.2C16H8F2N.C16H10N.2C6H5NO2.3C5H8O2.Ir.5Pt/c1-22(2)17-11-12(23)7-8-15(17)21-18-16(9-10-25-21)20(24)14-6-4-3-5-13(14)19(18)22;2*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;2*17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-17-16(14)15(11)13;2*8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;/h3-7,9-11H,1-2H3;2*3-6,8-11H,1-2H3;2*1-4,6-9H;1-6,8-9H,10H2;2*1-4H,(H,8,9);3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;.
What are the key properties of CID 158271143?
CID 158271143 has a molecular weight of 3253.92 g/mol, XLogP of 31.03, 5 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158271143 is sourced from PubChem (CID 158271143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).