About CID 163659891
CID 163659891 (PubChem CID 163659891) has the molecular formula C147H113F7Ir5N10O2-7
and a molecular weight of 3145.66 g/mol.
Molecular Properties
| Compound Name | CID 163659891 |
|---|
| PubChem CID | 163659891 |
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| Molecular Formula | C147H113F7Ir5N10O2-7 |
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| Molecular Weight | 3145.66 g/mol |
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| Exact Mass | 3147.71 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2[c-]ccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1 |
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| InChI | InChI=1S/C19H13F.3C18H13FN.2C18H14N.C13H12N.C11H8N.C9H5F3N3.C5H8O2.5Ir/c1-19(2)15-10-4-7-12-6-3-8-13(17(12)15)14-9-5-11-16(20)18(14)19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;2*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;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;;;;;/h3-7,10-11H,1-2H3;3*3-5,7-10H,1-2H3;2*3-6,8-11H,1-2H3;3-4,6-9H,1-2H3;1-6,8-9H;1-5H;3,6H,1-2H3;;;;;/q-2;8*-1;;;;;;+3 |
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| InChIKey | SNIVDBSLNQIOKF-UHFFFAOYSA-N |
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| XLogP | 35.87 |
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| TPSA | 167.41 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 171 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3145.66 |
| LogP ≤ 5 | 35.87 |
| H-Bond Donors ≤ 5 | 1 |
| 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 163659891?
The IUPAC name of CID 163659891 (CID 163659891) is not available.
What is the SMILES notation for CID 163659891?
The canonical SMILES for CID 163659891 is CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2[c-]ccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 163659891?
The InChIKey is SNIVDBSLNQIOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F.3C18H13FN.2C18H14N.C13H12N.C11H8N.C9H5F3N3.C5H8O2.5Ir/c1-19(2)15-10-4-7-12-6-3-8-13(17(12)15)14-9-5-11-16(20)18(14)19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;2*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;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;;;;;/h3-7,10-11H,1-2H3;3*3-5,7-10H,1-2H3;2*3-6,8-11H,1-2H3;3-4,6-9H,1-2H3;1-6,8-9H;1-5H;3,6H,1-2H3;;;;;/q-2;8*-1;;;;;;+3.
What are the key properties of CID 163659891?
CID 163659891 has a molecular weight of 3145.66 g/mol, XLogP of 35.87, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163659891 is sourced from PubChem (CID 163659891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).