About CID 161136920
CID 161136920 (PubChem CID 161136920) has the molecular formula C171H119Ir6N35
and a molecular weight of 3817.38 g/mol.
Molecular Properties
| Compound Name | CID 161136920 |
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| PubChem CID | 161136920 |
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| Molecular Formula | C171H119Ir6N35 |
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| Molecular Weight | 3817.38 g/mol |
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| Exact Mass | 3819.82 |
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| IUPAC Name | — |
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| SMILES | CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ncn2c1c1ncccc1c1c3c(ccc4ccccc43)ccc12.[c-]1ncn2c1c1ncccc1c1c3ccccc3c3ccccc3c12.[c-]1ncn2c1c1ncccc1c1c3ccccc3cnc12.[c-]1ncn2c1c1ncccc1c1c3ccccc3ncc12.[c-]1ncn2c1c1ncccc1c1cc3ccccc3nc12.[c-]1ncn2c1c1ncccc1c1nc3ccccc3nc12 |
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| InChI | InChI=1S/2C22H12N3.3C17H9N4.C16H8N5.6C10H10N2.6Ir/c1-3-8-16-14(6-1)15-7-2-4-9-17(15)22-20(16)18-10-5-11-24-21(18)19-12-23-13-25(19)22;1-2-5-16-14(4-1)7-8-15-9-10-18-21(20(15)16)17-6-3-11-24-22(17)19-12-23-13-25(18)19;1-2-6-13-11(4-1)16-12-5-3-7-19-17(12)15-8-18-10-21(15)14(16)9-20-13;1-2-6-14-11(4-1)8-13-12-5-3-7-19-16(12)15-9-18-10-21(15)17(13)20-14;1-2-5-12-11(4-1)8-20-17-15(12)13-6-3-7-19-16(13)14-9-18-10-21(14)17;1-2-6-12-11(5-1)19-15-10-4-3-7-18-14(10)13-8-17-9-21(13)16(15)20-12;6*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;/h2*1-11,13H;1-7,9-10H;2*1-8,10H;1-7,9H;6*2-5,7-9H,1H3;;;;;;/q6*-1;6*-2;6*+3 |
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| InChIKey | ZSGDEIWANFHLCW-UHFFFAOYSA-N |
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| XLogP | 34.18 |
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| TPSA | 284.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 35 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 212 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 3817.38 |
| LogP ≤ 5 | 34.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 35 |
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 161136920?
The IUPAC name of CID 161136920 (CID 161136920) is not available.
What is the SMILES notation for CID 161136920?
The canonical SMILES for CID 161136920 is CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ncn2c1c1ncccc1c1c3c(ccc4ccccc43)ccc12.[c-]1ncn2c1c1ncccc1c1c3ccccc3c3ccccc3c12.[c-]1ncn2c1c1ncccc1c1c3ccccc3cnc12.[c-]1ncn2c1c1ncccc1c1c3ccccc3ncc12.[c-]1ncn2c1c1ncccc1c1cc3ccccc3nc12.[c-]1ncn2c1c1ncccc1c1nc3ccccc3nc12.
What is the InChIKey of CID 161136920?
The InChIKey is ZSGDEIWANFHLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H12N3.3C17H9N4.C16H8N5.6C10H10N2.6Ir/c1-3-8-16-14(6-1)15-7-2-4-9-17(15)22-20(16)18-10-5-11-24-21(18)19-12-23-13-25(19)22;1-2-5-16-14(4-1)7-8-15-9-10-18-21(20(15)16)17-6-3-11-24-22(17)19-12-23-13-25(18)19;1-2-6-13-11(4-1)16-12-5-3-7-19-17(12)15-8-18-10-21(15)14(16)9-20-13;1-2-6-14-11(4-1)8-13-12-5-3-7-19-16(12)15-9-18-10-21(15)17(13)20-14;1-2-5-12-11(4-1)8-20-17-15(12)13-6-3-7-19-16(13)14-9-18-10-21(14)17;1-2-6-12-11(5-1)19-15-10-4-3-7-18-14(10)13-8-17-9-21(13)16(15)20-12;6*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;/h2*1-11,13H;1-7,9-10H;2*1-8,10H;1-7,9H;6*2-5,7-9H,1H3;;;;;;/q6*-1;6*-2;6*+3.
What are the key properties of CID 161136920?
CID 161136920 has a molecular weight of 3817.38 g/mol, XLogP of 34.18, 6 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161136920 is sourced from PubChem (CID 161136920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).