About CID 161237835
CID 161237835 (PubChem CID 161237835) has the molecular formula C125H110F3Ir3N8O6Pt-3
and a molecular weight of 2649.03 g/mol.
Molecular Properties
| Compound Name | CID 161237835 |
|---|
| PubChem CID | 161237835 |
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| Molecular Formula | C125H110F3Ir3N8O6Pt-3 |
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| Molecular Weight | 2649.03 g/mol |
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| Exact Mass | 2649.71 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1 |
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| InChI | InChI=1S/C30H32N2O2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.3Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;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;;;;/h7-18,33-34H,1-6H3;1-17H,18H2;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;4*-1;;;;;; |
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| InChIKey | LNIZGXXKGUGTGC-UHFFFAOYSA-N |
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| XLogP | 30.64 |
|---|
| TPSA | 199.52 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 146 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2649.03 |
| LogP ≤ 5 | 30.64 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161237835?
The IUPAC name of CID 161237835 (CID 161237835) is not available.
What is the SMILES notation for CID 161237835?
The canonical SMILES for CID 161237835 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.
What is the InChIKey of CID 161237835?
The InChIKey is LNIZGXXKGUGTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.3Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;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;;;;/h7-18,33-34H,1-6H3;1-17H,18H2;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;4*-1;;;;;;.
What are the key properties of CID 161237835?
CID 161237835 has a molecular weight of 2649.03 g/mol, XLogP of 30.64, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161237835 is sourced from PubChem (CID 161237835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).