About CID 163921789
CID 163921789 (PubChem CID 163921789) has the molecular formula C180H137F9Ir6N13O2-11
and a molecular weight of 3838.45 g/mol.
Molecular Properties
| Compound Name | CID 163921789 |
|---|
| PubChem CID | 163921789 |
|---|
| Molecular Formula | C180H137F9Ir6N13O2-11 |
|---|
| Molecular Weight | 3838.45 g/mol |
|---|
| Exact Mass | 3840.87 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cc[c-]c(-c2nccc3ccccc23)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1 |
|---|
| InChI | InChI=1S/6C18H13FN.C18H14N.C16H12N.C13H12N.C11H8N.C9H5F3N3.C5H8O2.6Ir/c6*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;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;;;;;;/h6*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-6,8-11H,1H3;3-4,6-9H,1-2H3;1-6,8-9H;1-5H;3,6H,1-2H3;;;;;;/q11*-1;;;;;;; |
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| InChIKey | ZZHURLOLGYPTET-UHFFFAOYSA-N |
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| XLogP | 44.09 |
|---|
| TPSA | 206.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 210 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3838.45 |
| LogP ≤ 5 | 44.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
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 163921789?
The IUPAC name of CID 163921789 (CID 163921789) is not available.
What is the SMILES notation for CID 163921789?
The canonical SMILES for CID 163921789 is CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cc[c-]c(-c2nccc3ccccc23)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 163921789?
The InChIKey is ZZHURLOLGYPTET-UHFFFAOYSA-N. The full InChI is InChI=1S/6C18H13FN.C18H14N.C16H12N.C13H12N.C11H8N.C9H5F3N3.C5H8O2.6Ir/c6*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;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;;;;;;/h6*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-6,8-11H,1H3;3-4,6-9H,1-2H3;1-6,8-9H;1-5H;3,6H,1-2H3;;;;;;/q11*-1;;;;;;;.
What are the key properties of CID 163921789?
CID 163921789 has a molecular weight of 3838.45 g/mol, XLogP of 44.09, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163921789 is sourced from PubChem (CID 163921789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).