About CID 159713775
CID 159713775 (PubChem CID 159713775) has the molecular formula C106H96F3Ir2N7O4Pt-2
and a molecular weight of 2168.48 g/mol.
Molecular Properties
| Compound Name | CID 159713775 |
|---|
| PubChem CID | 159713775 |
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| Molecular Formula | C106H96F3Ir2N7O4Pt-2 |
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| Molecular Weight | 2168.48 g/mol |
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| Exact Mass | 2168.64 |
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| IUPAC Name | — |
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| SMILES | C.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].[Pt].c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1 |
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| InChI | InChI=1S/C30H32N2O2.C24H19N2.C18H14N.C16H9F3N.C12H10N.C5H8O2.CH4.2Ir.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;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;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;2-5,7-9H,1H3;3,6H,1-2H3;1H4;;;/q;+1;3*-1;;;;; |
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| InChIKey | DWKMAVKIXXPOHT-UHFFFAOYSA-N |
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| XLogP | 26.54 |
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| TPSA | 149.33 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 123 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2168.48 |
| LogP ≤ 5 | 26.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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 159713775?
The IUPAC name of CID 159713775 (CID 159713775) is not available.
What is the SMILES notation for CID 159713775?
The canonical SMILES for CID 159713775 is C.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].[Pt].c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.
What is the InChIKey of CID 159713775?
The InChIKey is DWKMAVKIXXPOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.C24H19N2.C18H14N.C16H9F3N.C12H10N.C5H8O2.CH4.2Ir.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;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;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;2-5,7-9H,1H3;3,6H,1-2H3;1H4;;;/q;+1;3*-1;;;;;.
What are the key properties of CID 159713775?
CID 159713775 has a molecular weight of 2168.48 g/mol, XLogP of 26.54, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159713775 is sourced from PubChem (CID 159713775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).