About CID 158292786
CID 158292786 (PubChem CID 158292786) has the molecular formula C125H107F3Ir3N7O4-3
and a molecular weight of 2404.92 g/mol.
Molecular Properties
| Compound Name | CID 158292786 |
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| PubChem CID | 158292786 |
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| Molecular Formula | C125H107F3Ir3N7O4-3 |
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| Molecular Weight | 2404.92 g/mol |
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| Exact Mass | 2405.72 |
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| IUPAC Name | — |
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| SMILES | C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2[c-]ccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(C)c(-c2c[n+]3c4c5c(cccc5c5cc(C)ccc5n24)C3)c1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1 |
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| InChI | InChI=1S/C25H21N2.C24H19N2.C19H14.C18H14N.C16H9F3N.C12H10N.2C5H8O2.CH4.3Ir/c1-15-7-9-17(3)20(11-15)23-14-26-13-18-5-4-6-19-21-12-16(2)8-10-22(21)27(23)25(26)24(18)19;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;1-19(2)16-11-4-3-9-14(16)15-10-5-7-13-8-6-12-17(19)18(13)15;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;2*1-4(6)3-5(2)7;;;;/h4-12,14H,13H2,1-3H3;1-17H,18H2;3-8,11-12H,1-2H3;3-6,8-11H,1-2H3;1-5,7-10H;2-5,7-9H,1H3;2*3,6H,1-2H3;1H4;;;/q2*+1;-2;3*-1;;;;;; |
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| InChIKey | KDESHOZWYREZBH-UHFFFAOYSA-N |
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| XLogP | 30.33 |
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| TPSA | 128.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 142 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2404.92 |
| LogP ≤ 5 | 30.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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_3', '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 158292786?
The IUPAC name of CID 158292786 (CID 158292786) is not available.
What is the SMILES notation for CID 158292786?
The canonical SMILES for CID 158292786 is C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2[c-]ccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(C)c(-c2c[n+]3c4c5c(cccc5c5cc(C)ccc5n24)C3)c1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.
What is the InChIKey of CID 158292786?
The InChIKey is KDESHOZWYREZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.C24H19N2.C19H14.C18H14N.C16H9F3N.C12H10N.2C5H8O2.CH4.3Ir/c1-15-7-9-17(3)20(11-15)23-14-26-13-18-5-4-6-19-21-12-16(2)8-10-22(21)27(23)25(26)24(18)19;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;1-19(2)16-11-4-3-9-14(16)15-10-5-7-13-8-6-12-17(19)18(13)15;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;2*1-4(6)3-5(2)7;;;;/h4-12,14H,13H2,1-3H3;1-17H,18H2;3-8,11-12H,1-2H3;3-6,8-11H,1-2H3;1-5,7-10H;2-5,7-9H,1H3;2*3,6H,1-2H3;1H4;;;/q2*+1;-2;3*-1;;;;;;.
What are the key properties of CID 158292786?
CID 158292786 has a molecular weight of 2404.92 g/mol, XLogP of 30.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158292786 is sourced from PubChem (CID 158292786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).