About CID 158902579
CID 158902579 (PubChem CID 158902579) has the molecular formula C169H128F11Ir6N15O4-10
and a molecular weight of 3795.26 g/mol.
Molecular Properties
| Compound Name | CID 158902579 |
|---|
| PubChem CID | 158902579 |
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| Molecular Formula | C169H128F11Ir6N15O4-10 |
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| Molecular Weight | 3795.26 g/mol |
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| Exact Mass | 3797.79 |
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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)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1 |
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| InChI | InChI=1S/C25H21N2.C20H16NO2.5C18H13FN.C11H8N.2C9H5F3N3.C5H8O2.6Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;5*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;;;;;;/h3-5,7-18H,1-2H3;3-4,6-8,11H,9-10H2,1-2H3;5*3-5,7-10H,1-2H3;1-6,8-9H;2*1-5H;3,6H,1-2H3;;;;;;/q10*-1;;;;;;; |
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| InChIKey | AKQFQRKKNAOVGQ-UHFFFAOYSA-N |
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| XLogP | 40.96 |
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| TPSA | 241.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 205 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3795.26 |
| LogP ≤ 5 | 40.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 17 |
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 158902579?
The IUPAC name of CID 158902579 (CID 158902579) is not available.
What is the SMILES notation for CID 158902579?
The canonical SMILES for CID 158902579 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)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 158902579?
The InChIKey is AKQFQRKKNAOVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.C20H16NO2.5C18H13FN.C11H8N.2C9H5F3N3.C5H8O2.6Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;5*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;;;;;;/h3-5,7-18H,1-2H3;3-4,6-8,11H,9-10H2,1-2H3;5*3-5,7-10H,1-2H3;1-6,8-9H;2*1-5H;3,6H,1-2H3;;;;;;/q10*-1;;;;;;;.
What are the key properties of CID 158902579?
CID 158902579 has a molecular weight of 3795.26 g/mol, XLogP of 40.96, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158902579 is sourced from PubChem (CID 158902579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).