About CID 158221117
CID 158221117 (PubChem CID 158221117) has the molecular formula C149H107F12Ir7N15OP-11
and a molecular weight of 3728.07 g/mol.
Molecular Properties
| Compound Name | CID 158221117 |
|---|
| PubChem CID | 158221117 |
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| Molecular Formula | C149H107F12Ir7N15OP-11 |
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| Molecular Weight | 3728.07 g/mol |
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| Exact Mass | 3731.58 |
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| IUPAC Name | — |
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| SMILES | CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1 |
|---|
| InChI | InChI=1S/3C18H13FN.C18H14N.C13H12N.C12H7F3N.C12H10N.C11H7NOP.C11H8N.2C9H5F3N3.7Ir/c3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(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;13-12(14,15)11-8-4-7-10(16-11)9-5-2-1-3-6-9;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;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;;;;;;;/h3*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H;2-7,9H,1H3;1-5,7-8H;1-6,8-9H;2*1-5H;;;;;;;/q11*-1;;;;;;; |
|---|
| InChIKey | QCXQIOSRIASTNR-UHFFFAOYSA-N |
|---|
| XLogP | 36.61 |
|---|
| TPSA | 212.84 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 185 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3728.07 |
| LogP ≤ 5 | 36.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 158221117?
The IUPAC name of CID 158221117 (CID 158221117) is not available.
What is the SMILES notation for CID 158221117?
The canonical SMILES for CID 158221117 is CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 158221117?
The InChIKey is QCXQIOSRIASTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H13FN.C18H14N.C13H12N.C12H7F3N.C12H10N.C11H7NOP.C11H8N.2C9H5F3N3.7Ir/c3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(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;13-12(14,15)11-8-4-7-10(16-11)9-5-2-1-3-6-9;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;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;;;;;;;/h3*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H;2-7,9H,1H3;1-5,7-8H;1-6,8-9H;2*1-5H;;;;;;;/q11*-1;;;;;;;.
What are the key properties of CID 158221117?
CID 158221117 has a molecular weight of 3728.07 g/mol, XLogP of 36.61, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158221117 is sourced from PubChem (CID 158221117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).