About CID 158774190
CID 158774190 (PubChem CID 158774190) has the molecular formula C218H138Ir6N32
and a molecular weight of 4359.03 g/mol.
Molecular Properties
| Compound Name | CID 158774190 |
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| PubChem CID | 158774190 |
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| Molecular Formula | C218H138Ir6N32 |
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| Molecular Weight | 4359.03 g/mol |
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| Exact Mass | 4360.96 |
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| IUPAC Name | — |
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| SMILES | CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1c2ccccc2c2c3c4ccccc4cnc3c3cccnc3n12.[c-]1c2ccccc2c2c3c4ccccc4ncc3c3cccnc3n12.[c-]1c2ccccc2c2c3cc4ccccc4nc3c3cccnc3n12.[c-]1c2ccccc2c2c3cncnc3c3cccnc3n12.[c-]1c2ccccc2c2c3nc4ccccc4cc3c3cccnc3n12.[c-]1c2ccccc2c2c3ncncc3c3cccnc3n12 |
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| InChI | InChI=1S/4C22H12N3.2C17H9N4.6C16H12N2.6Ir/c1-3-8-16-15(7-1)13-25-21(16)18-12-14-6-2-4-10-19(14)24-20(18)17-9-5-11-23-22(17)25;1-3-8-16-15(7-1)13-25-21(16)20-18(17-9-5-11-23-22(17)25)12-14-6-2-4-10-19(14)24-20;1-3-8-16-14(6-1)12-24-20-18-10-5-11-23-22(18)25-13-15-7-2-4-9-17(15)21(25)19(16)20;1-2-7-15-14(6-1)13-25-21(15)20-17-8-3-4-10-19(17)24-12-18(20)16-9-5-11-23-22(16)25;1-2-5-12-11(4-1)9-21-16(12)14-8-18-10-20-15(14)13-6-3-7-19-17(13)21;1-2-5-12-11(4-1)9-21-16(12)15-14(8-18-10-20-15)13-6-3-7-19-17(13)21;6*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;;;;/h4*1-12H;2*1-8,10H;6*2-8,10-11H,1H3;;;;;;/q6*-1;6*-2;6*+3 |
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| InChIKey | CPFYAVFOGAAHJG-UHFFFAOYSA-N |
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| XLogP | 47.34 |
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| TPSA | 245.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 32 |
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| Rotatable Bonds | |
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| Heavy Atoms | 256 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 4359.03 |
| LogP ≤ 5 | 47.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 158774190?
The IUPAC name of CID 158774190 (CID 158774190) is not available.
What is the SMILES notation for CID 158774190?
The canonical SMILES for CID 158774190 is CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1c2ccccc2c2c3c4ccccc4cnc3c3cccnc3n12.[c-]1c2ccccc2c2c3c4ccccc4ncc3c3cccnc3n12.[c-]1c2ccccc2c2c3cc4ccccc4nc3c3cccnc3n12.[c-]1c2ccccc2c2c3cncnc3c3cccnc3n12.[c-]1c2ccccc2c2c3nc4ccccc4cc3c3cccnc3n12.[c-]1c2ccccc2c2c3ncncc3c3cccnc3n12.
What is the InChIKey of CID 158774190?
The InChIKey is CPFYAVFOGAAHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H12N3.2C17H9N4.6C16H12N2.6Ir/c1-3-8-16-15(7-1)13-25-21(16)18-12-14-6-2-4-10-19(14)24-20(18)17-9-5-11-23-22(17)25;1-3-8-16-15(7-1)13-25-21(16)20-18(17-9-5-11-23-22(17)25)12-14-6-2-4-10-19(14)24-20;1-3-8-16-14(6-1)12-24-20-18-10-5-11-23-22(18)25-13-15-7-2-4-9-17(15)21(25)19(16)20;1-2-7-15-14(6-1)13-25-21(15)20-17-8-3-4-10-19(17)24-12-18(20)16-9-5-11-23-22(16)25;1-2-5-12-11(4-1)9-21-16(12)14-8-18-10-20-15(14)13-6-3-7-19-17(13)21;1-2-5-12-11(4-1)9-21-16(12)15-14(8-18-10-20-15)13-6-3-7-19-17(13)21;6*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;;;;/h4*1-12H;2*1-8,10H;6*2-8,10-11H,1H3;;;;;;/q6*-1;6*-2;6*+3.
What are the key properties of CID 158774190?
CID 158774190 has a molecular weight of 4359.03 g/mol, XLogP of 47.34, 0 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158774190 is sourced from PubChem (CID 158774190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).