About CID 157332217
CID 157332217 (PubChem CID 157332217) has the molecular formula C155H123F10Ir6N13O8-8
and a molecular weight of 3639.05 g/mol.
Molecular Properties
| Compound Name | CID 157332217 |
|---|
| PubChem CID | 157332217 |
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| Molecular Formula | C155H123F10Ir6N13O8-8 |
|---|
| Molecular Weight | 3639.05 g/mol |
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| Exact Mass | 3641.73 |
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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)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12 |
|---|
| InChI | InChI=1S/C20H16NO2.C19H12N.4C18H13FN.C11H8N.C9H6F3N3.C9H5F3N3.3C5H8O2.6Ir/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;4*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;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;4*3-5,7-10H,1-2H3;1-6,8-9H;1-5H,(H,14,15);1-5H;3*3,6H,1-2H3;;;;;;/q7*-1;;-1;;;;;;;;; |
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| InChIKey | SCJNNXFSEOTXBL-UHFFFAOYSA-N |
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| XLogP | 37.14 |
|---|
| TPSA | 302.04 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 192 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3639.05 |
| LogP ≤ 5 | 37.14 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 19 |
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 157332217?
The IUPAC name of CID 157332217 (CID 157332217) is not available.
What is the SMILES notation for CID 157332217?
The canonical SMILES for CID 157332217 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)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.
What is the InChIKey of CID 157332217?
The InChIKey is SCJNNXFSEOTXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C19H12N.4C18H13FN.C11H8N.C9H6F3N3.C9H5F3N3.3C5H8O2.6Ir/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;4*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;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;4*3-5,7-10H,1-2H3;1-6,8-9H;1-5H,(H,14,15);1-5H;3*3,6H,1-2H3;;;;;;/q7*-1;;-1;;;;;;;;;.
What are the key properties of CID 157332217?
CID 157332217 has a molecular weight of 3639.05 g/mol, XLogP of 37.14, 7 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157332217 is sourced from PubChem (CID 157332217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).