About CID 162157706
CID 162157706 (PubChem CID 162157706) has the molecular formula C118H98FIr5N7O6-6
and a molecular weight of 2690.21 g/mol.
Molecular Properties
| Compound Name | CID 162157706 |
|---|
| PubChem CID | 162157706 |
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| Molecular Formula | C118H98FIr5N7O6-6 |
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| Molecular Weight | 2690.21 g/mol |
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| Exact Mass | 2692.57 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.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.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1C1=NCCc2ccccc21 |
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| InChI | InChI=1S/C25H21N2.C20H16NO2.C18H13FN.C15H10N.C15H12N.C15H10N.2C5H8O2.5Ir/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;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-4(6)3-5(2)7;;;;;/h3-5,7-18H,1-2H3;3-4,6-8,11H,9-10H2,1-2H3;3-5,7-10H,1-2H3;1-8,10-11H;1-7,9H,10-11H2;1-7,9-11H;2*3,6H,1-2H3;;;;;/q6*-1;;;;;;; |
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| InChIKey | CPMIESHSSMUCLT-UHFFFAOYSA-N |
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| XLogP | 27.57 |
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| TPSA | 173.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 137 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2690.21 |
| LogP ≤ 5 | 27.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
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 162157706?
The IUPAC name of CID 162157706 (CID 162157706) is not available.
What is the SMILES notation for CID 162157706?
The canonical SMILES for CID 162157706 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.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.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1C1=NCCc2ccccc21.
What is the InChIKey of CID 162157706?
The InChIKey is CPMIESHSSMUCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.C20H16NO2.C18H13FN.C15H10N.C15H12N.C15H10N.2C5H8O2.5Ir/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;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-4(6)3-5(2)7;;;;;/h3-5,7-18H,1-2H3;3-4,6-8,11H,9-10H2,1-2H3;3-5,7-10H,1-2H3;1-8,10-11H;1-7,9H,10-11H2;1-7,9-11H;2*3,6H,1-2H3;;;;;/q6*-1;;;;;;;.
What are the key properties of CID 162157706?
CID 162157706 has a molecular weight of 2690.21 g/mol, XLogP of 27.57, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162157706 is sourced from PubChem (CID 162157706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).