About CID 159327671
CID 159327671 (PubChem CID 159327671) has the molecular formula C171H127Ir6N35
and a molecular weight of 3825.44 g/mol.
Molecular Properties
| Compound Name | CID 159327671 |
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| PubChem CID | 159327671 |
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| Molecular Formula | C171H127Ir6N35 |
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| Molecular Weight | 3825.44 g/mol |
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| Exact Mass | 3827.88 |
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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.Cn1cc2cc3c(cc2c1)c1cn[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cccnc1n1[c-]ncc31.Cn1ccc2cc3c(cc21)c1cn[c-]n1c1ncccc31.Cn1cnc2cc3c(cc21)c1cccnc1n1[c-]ncc31.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ncc2c3c(ccc4ccc5ccccc5c43)c3cccnc3n12.[c-]1ncc2c3c4cc5ccccc5cc4ccc3c3cccnc3n12 |
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| InChI | InChI=1S/2C22H12N3.3C17H11N4.C16H10N5.6C10H10N2.6Ir/c1-2-5-16-14(4-1)7-8-15-9-10-17-18-6-3-11-24-22(18)25-13-23-12-19(25)21(17)20(15)16;1-2-5-15-11-19-16(10-14(15)4-1)7-8-17-18-6-3-9-24-22(18)25-13-23-12-20(25)21(17)19;1-20-6-4-11-7-14-13(8-15(11)20)12-3-2-5-19-17(12)21-10-18-9-16(14)21;1-20-6-4-11-7-13-12-3-2-5-19-17(12)21-10-18-9-16(21)14(13)8-15(11)20;1-20-8-11-5-14-13-3-2-4-19-17(13)21-10-18-7-16(21)15(14)6-12(11)9-20;1-20-9-19-13-5-12-11(6-14(13)20)10-3-2-4-18-16(10)21-8-17-7-15(12)21;6*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;/h2*1-12H;3*2-9H,1H3;2-7,9H,1H3;6*2-5,7-9H,1H3;;;;;;/q6*-1;6*-2;6*+3 |
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| InChIKey | KPYPVPHXJDYXBC-UHFFFAOYSA-N |
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| XLogP | 33.95 |
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| TPSA | 252.63 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 |
|---|
| MW ≤ 500 | 3825.44 |
| LogP ≤ 5 | 33.95 |
| 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 159327671?
The IUPAC name of CID 159327671 (CID 159327671) is not available.
What is the SMILES notation for CID 159327671?
The canonical SMILES for CID 159327671 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.Cn1cc2cc3c(cc2c1)c1cn[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cccnc1n1[c-]ncc31.Cn1ccc2cc3c(cc21)c1cn[c-]n1c1ncccc31.Cn1cnc2cc3c(cc21)c1cccnc1n1[c-]ncc31.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ncc2c3c(ccc4ccc5ccccc5c43)c3cccnc3n12.[c-]1ncc2c3c4cc5ccccc5cc4ccc3c3cccnc3n12.
What is the InChIKey of CID 159327671?
The InChIKey is KPYPVPHXJDYXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H12N3.3C17H11N4.C16H10N5.6C10H10N2.6Ir/c1-2-5-16-14(4-1)7-8-15-9-10-17-18-6-3-11-24-22(18)25-13-23-12-19(25)21(17)20(15)16;1-2-5-15-11-19-16(10-14(15)4-1)7-8-17-18-6-3-9-24-22(18)25-13-23-12-20(25)21(17)19;1-20-6-4-11-7-14-13(8-15(11)20)12-3-2-5-19-17(12)21-10-18-9-16(14)21;1-20-6-4-11-7-13-12-3-2-5-19-17(12)21-10-18-9-16(21)14(13)8-15(11)20;1-20-8-11-5-14-13-3-2-4-19-17(13)21-10-18-7-16(21)15(14)6-12(11)9-20;1-20-9-19-13-5-12-11(6-14(13)20)10-3-2-4-18-16(10)21-8-17-7-15(12)21;6*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;/h2*1-12H;3*2-9H,1H3;2-7,9H,1H3;6*2-5,7-9H,1H3;;;;;;/q6*-1;6*-2;6*+3.
What are the key properties of CID 159327671?
CID 159327671 has a molecular weight of 3825.44 g/mol, XLogP of 33.95, 6 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159327671 is sourced from PubChem (CID 159327671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).