About CID 162004097
CID 162004097 (PubChem CID 162004097) has the molecular formula C143H117F6Ir6N10O8-7
and a molecular weight of 3370.86 g/mol.
Molecular Properties
| Compound Name | CID 162004097 |
|---|
| PubChem CID | 162004097 |
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| Molecular Formula | C143H117F6Ir6N10O8-7 |
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| Molecular Weight | 3370.86 g/mol |
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| Exact Mass | 3373.68 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.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)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1C1=NCCc2ccccc21 |
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| InChI | InChI=1S/C20H16NO2.C19H12N.3C18H13FN.C15H12N.C11H8N.C9H6F3N3.3C5H8O2.6Ir/c1-20(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;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-7,9H,10-11H2;1-6,8-9H;1-5H,(H,14,15);3*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;; |
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| InChIKey | PSICZGWSQTZSQP-UHFFFAOYSA-N |
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| XLogP | 33.43 |
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| TPSA | 261.63 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 173 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3370.86 |
| LogP ≤ 5 | 33.43 |
| H-Bond Donors ≤ 5 | 4 |
| 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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 162004097?
The IUPAC name of CID 162004097 (CID 162004097) is not available.
What is the SMILES notation for CID 162004097?
The canonical SMILES for CID 162004097 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.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)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1C1=NCCc2ccccc21.
What is the InChIKey of CID 162004097?
The InChIKey is PSICZGWSQTZSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C19H12N.3C18H13FN.C15H12N.C11H8N.C9H6F3N3.3C5H8O2.6Ir/c1-20(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;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-7,9H,10-11H2;1-6,8-9H;1-5H,(H,14,15);3*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;.
What are the key properties of CID 162004097?
CID 162004097 has a molecular weight of 3370.86 g/mol, XLogP of 33.43, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162004097 is sourced from PubChem (CID 162004097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).