About CID 159598557
CID 159598557 (PubChem CID 159598557) has the molecular formula C205H155Ir5N20
and a molecular weight of 3859.72 g/mol.
Molecular Properties
| Compound Name | CID 159598557 |
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| PubChem CID | 159598557 |
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| Molecular Formula | C205H155Ir5N20 |
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| Molecular Weight | 3859.72 g/mol |
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| Exact Mass | 3861.09 |
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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.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3c4ccc5ccccc5c4ccc3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc4c(ccc5ccccc54)cc3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc4ccc5ccccc5c4cc3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3ccc4c5ccccc5ccc4c3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3ccc4ccc5ccccc5c4c3n12.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3] |
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| InChI | InChI=1S/5C31H21N2.5C10H10N2.5Ir/c1-19-8-7-9-20(2)30(19)29-18-32-31-25-13-6-5-12-24(25)27-17-26-22(16-28(27)33(29)31)15-14-21-10-3-4-11-23(21)26;1-19-8-7-9-20(2)30(19)29-18-32-31-25-13-6-5-12-24(25)27-16-22-15-14-21-10-3-4-11-23(21)26(22)17-28(27)33(29)31;1-19-8-7-9-20(2)28(19)27-18-32-31-26-13-6-5-12-24(26)25-17-16-22-15-14-21-10-3-4-11-23(21)29(22)30(25)33(27)31;1-19-8-7-9-20(2)29(19)28-18-32-31-26-13-6-5-12-24(26)30-25-15-14-21-10-3-4-11-22(21)23(25)16-17-27(30)33(28)31;1-19-8-7-9-20(2)29(19)28-18-32-31-27-13-6-5-12-23(27)26-17-16-24-22-11-4-3-10-21(22)14-15-25(24)30(26)33(28)31;5*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h5*3-12,14-18H,1-2H3;5*2-5,7-9H,1H3;;;;;/q5*-1;5*-2;5*+3 |
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| InChIKey | XBHWHGUHZCOVKR-UHFFFAOYSA-N |
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| XLogP | 49.29 |
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| TPSA | 118.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 230 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 3859.72 |
| LogP ≤ 5 | 49.29 |
| 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': '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 159598557?
The IUPAC name of CID 159598557 (CID 159598557) is not available.
What is the SMILES notation for CID 159598557?
The canonical SMILES for CID 159598557 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.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3c4ccc5ccccc5c4ccc3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc4c(ccc5ccccc54)cc3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc4ccc5ccccc5c4cc3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3ccc4c5ccccc5ccc4c3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3ccc4ccc5ccccc5c4c3n12.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 159598557?
The InChIKey is XBHWHGUHZCOVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/5C31H21N2.5C10H10N2.5Ir/c1-19-8-7-9-20(2)30(19)29-18-32-31-25-13-6-5-12-24(25)27-17-26-22(16-28(27)33(29)31)15-14-21-10-3-4-11-23(21)26;1-19-8-7-9-20(2)30(19)29-18-32-31-25-13-6-5-12-24(25)27-16-22-15-14-21-10-3-4-11-23(21)26(22)17-28(27)33(29)31;1-19-8-7-9-20(2)28(19)27-18-32-31-26-13-6-5-12-24(26)25-17-16-22-15-14-21-10-3-4-11-23(21)29(22)30(25)33(27)31;1-19-8-7-9-20(2)29(19)28-18-32-31-26-13-6-5-12-24(26)30-25-15-14-21-10-3-4-11-22(21)23(25)16-17-27(30)33(28)31;1-19-8-7-9-20(2)29(19)28-18-32-31-27-13-6-5-12-23(27)26-17-16-24-22-11-4-3-10-21(22)14-15-25(24)30(26)33(28)31;5*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h5*3-12,14-18H,1-2H3;5*2-5,7-9H,1H3;;;;;/q5*-1;5*-2;5*+3.
What are the key properties of CID 159598557?
CID 159598557 has a molecular weight of 3859.72 g/mol, XLogP of 49.29, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159598557 is sourced from PubChem (CID 159598557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).