About CID 157485712
CID 157485712 (PubChem CID 157485712) has the molecular formula C121H101F3Ir3N8O4-2
and a molecular weight of 2364.84 g/mol.
Molecular Properties
| Compound Name | CID 157485712 |
|---|
| PubChem CID | 157485712 |
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| Molecular Formula | C121H101F3Ir3N8O4-2 |
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| Molecular Weight | 2364.84 g/mol |
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| Exact Mass | 2365.68 |
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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-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21 |
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| InChI | InChI=1S/C25H21N2.C24H17N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.CH4.3Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;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;;;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;1H4;;;/q2*+1;4*-1;;;;;; |
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| InChIKey | MJLUKLFAUQMHGT-UHFFFAOYSA-N |
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| XLogP | 28.91 |
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| TPSA | 143.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 139 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2364.84 |
| LogP ≤ 5 | 28.91 |
| H-Bond Donors ≤ 5 | 2 |
| 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': '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 157485712?
The IUPAC name of CID 157485712 (CID 157485712) is not available.
What is the SMILES notation for CID 157485712?
The canonical SMILES for CID 157485712 is C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of CID 157485712?
The InChIKey is MJLUKLFAUQMHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.C24H17N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.CH4.3Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;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;;;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;1H4;;;/q2*+1;4*-1;;;;;;.
What are the key properties of CID 157485712?
CID 157485712 has a molecular weight of 2364.84 g/mol, XLogP of 28.91, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157485712 is sourced from PubChem (CID 157485712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).