About CID 163676005
CID 163676005 (PubChem CID 163676005) has the molecular formula C137H102F3Ir4N8O4-7
and a molecular weight of 2750.24 g/mol.
Molecular Properties
| Compound Name | CID 163676005 |
|---|
| PubChem CID | 163676005 |
|---|
| Molecular Formula | C137H102F3Ir4N8O4-7 |
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| Molecular Weight | 2750.24 g/mol |
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| Exact Mass | 2751.65 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2ncc(-c3ccccc3)c3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12 |
|---|
| InChI | InChI=1S/C24H17FN.C20H13N2.C19H14NO2.2C18H13FN.C18H14N.C15H10N.C5H8O2.4Ir/c1-24(2)19-12-6-10-16-18(15-8-4-3-5-9-15)14-26-23(21(16)19)17-11-7-13-20(25)22(17)24;1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;;;;/h3-10,12-14H,1-2H3;1-13H;2-5,7-12H,1H3,(H,21,22);2*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;1-7,9-11H;3,6H,1-2H3;;;;/q7*-1;;;;; |
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| InChIKey | KPLYKLSOJJSNDP-UHFFFAOYSA-N |
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| XLogP | 33.17 |
|---|
| TPSA | 177.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 156 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2750.24 |
| LogP ≤ 5 | 33.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of CID 163676005?
The IUPAC name of CID 163676005 (CID 163676005) is not available.
What is the SMILES notation for CID 163676005?
The canonical SMILES for CID 163676005 is CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2ncc(-c3ccccc3)c3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 163676005?
The InChIKey is KPLYKLSOJJSNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN.C20H13N2.C19H14NO2.2C18H13FN.C18H14N.C15H10N.C5H8O2.4Ir/c1-24(2)19-12-6-10-16-18(15-8-4-3-5-9-15)14-26-23(21(16)19)17-11-7-13-20(25)22(17)24;1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;;;;/h3-10,12-14H,1-2H3;1-13H;2-5,7-12H,1H3,(H,21,22);2*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;1-7,9-11H;3,6H,1-2H3;;;;/q7*-1;;;;;.
What are the key properties of CID 163676005?
CID 163676005 has a molecular weight of 2750.24 g/mol, XLogP of 33.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163676005 is sourced from PubChem (CID 163676005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).