About CID 158840712
CID 158840712 (PubChem CID 158840712) has the molecular formula C130H80B4Ir4N16O4-8
and a molecular weight of 2742.29 g/mol.
Molecular Properties
| Compound Name | CID 158840712 |
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| PubChem CID | 158840712 |
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| Molecular Formula | C130H80B4Ir4N16O4-8 |
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| Molecular Weight | 2742.29 g/mol |
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| Exact Mass | 2744.55 |
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| IUPAC Name | — |
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| SMILES | Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1cccc2c3ccccc3c3ccnn3c12.[c-]1cccc2c3ccccc3c3ccnn3c12.[c-]1cccc2c3ccccc3c3ccnn3c12.[c-]1cccc2c3ccccc3c3ccnn3c12 |
|---|
| InChI | InChI=1S/2C18H12BN2O.2C17H10BN2O.4C15H9N2.4Ir/c2*1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;2*1-2-7-13-12(6-1)17-15(9-5-11-19-17)20-14-8-3-4-10-16(14)21-18(13)20;4*1-2-6-13-11(5-1)12-7-3-4-8-14(12)17-15(13)9-10-16-17;;;;/h2*2-5,7-11H,1H3;2*1-5,7-11H;4*1-7,9-10H;;;;/q8*-1;;;; |
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| InChIKey | OEWCFLWWGZBNSG-UHFFFAOYSA-N |
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| XLogP | 25.52 |
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| TPSA | 170.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | |
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| Heavy Atoms | 158 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2742.29 |
| LogP ≤ 5 | 25.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 158840712?
The IUPAC name of CID 158840712 (CID 158840712) is not available.
What is the SMILES notation for CID 158840712?
The canonical SMILES for CID 158840712 is Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1cccc2c3ccccc3c3ccnn3c12.[c-]1cccc2c3ccccc3c3ccnn3c12.[c-]1cccc2c3ccccc3c3ccnn3c12.[c-]1cccc2c3ccccc3c3ccnn3c12.
What is the InChIKey of CID 158840712?
The InChIKey is OEWCFLWWGZBNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12BN2O.2C17H10BN2O.4C15H9N2.4Ir/c2*1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;2*1-2-7-13-12(6-1)17-15(9-5-11-19-17)20-14-8-3-4-10-16(14)21-18(13)20;4*1-2-6-13-11(5-1)12-7-3-4-8-14(12)17-15(13)9-10-16-17;;;;/h2*2-5,7-11H,1H3;2*1-5,7-11H;4*1-7,9-10H;;;;/q8*-1;;;;.
What are the key properties of CID 158840712?
CID 158840712 has a molecular weight of 2742.29 g/mol, XLogP of 25.52, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158840712 is sourced from PubChem (CID 158840712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).