About CID 159416177
CID 159416177 (PubChem CID 159416177) has the molecular formula C143H101B5Ir5N20O5-6
and a molecular weight of 3194.66 g/mol.
Molecular Properties
| Compound Name | CID 159416177 |
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| PubChem CID | 159416177 |
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| Molecular Formula | C143H101B5Ir5N20O5-6 |
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| Molecular Weight | 3194.66 g/mol |
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| Exact Mass | 3197.69 |
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| IUPAC Name | — |
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| SMILES | CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1c[c-]c2c(c1)B1Oc3ccccc3N1c1cccnc1-2.Cc1c[c-]c2c(c1)B1Oc3ccccc3N1c1cccnc1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1 |
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| InChI | InChI=1S/3C18H12BN2O.2C17H10BN2O.2C14H12N2.3C9H7N2.5Ir/c1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;2*1-12-8-9-13-14(11-12)19-21(16-6-4-10-20-18(13)16)15-5-2-3-7-17(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;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;/h2-5,7-11H,1H3;2*2-8,10-11H,1H3;2*1-5,7-11H;2*2-7,9-11H,1H3;3*1-5,7-8H;;;;;/q5*-1;2*-2;3*-1;;;;2*+3 |
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| InChIKey | RDNFWSRNRLPJQK-UHFFFAOYSA-N |
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| XLogP | 26.26 |
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| TPSA | 193.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 25 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 178 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3194.66 |
| LogP ≤ 5 | 26.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159416177?
The IUPAC name of CID 159416177 (CID 159416177) is not available.
What is the SMILES notation for CID 159416177?
The canonical SMILES for CID 159416177 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1c[c-]c2c(c1)B1Oc3ccccc3N1c1cccnc1-2.Cc1c[c-]c2c(c1)B1Oc3ccccc3N1c1cccnc1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of CID 159416177?
The InChIKey is RDNFWSRNRLPJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H12BN2O.2C17H10BN2O.2C14H12N2.3C9H7N2.5Ir/c1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;2*1-12-8-9-13-14(11-12)19-21(16-6-4-10-20-18(13)16)15-5-2-3-7-17(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;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;/h2-5,7-11H,1H3;2*2-8,10-11H,1H3;2*1-5,7-11H;2*2-7,9-11H,1H3;3*1-5,7-8H;;;;;/q5*-1;2*-2;3*-1;;;;2*+3.
What are the key properties of CID 159416177?
CID 159416177 has a molecular weight of 3194.66 g/mol, XLogP of 26.26, 5 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159416177 is sourced from PubChem (CID 159416177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).