About CID 158111620
CID 158111620 (PubChem CID 158111620) has the molecular formula C196H150Ir5N27
and a molecular weight of 3844.63 g/mol.
Molecular Properties
| Compound Name | CID 158111620 |
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| PubChem CID | 158111620 |
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| Molecular Formula | C196H150Ir5N27 |
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| Molecular Weight | 3844.63 g/mol |
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| Exact Mass | 3846.07 |
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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.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3n(C)c12.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3cc21.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3nc21.Cc1cccc(C)c1-c1cn2c3cc4cccnc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4nccnc4cc3c3ccc[c-]c3c2n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3] |
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| InChI | InChI=1S/C26H20N3.C26H18N3.C25H17N4.C25H18N3.C24H17N4.5C14H12N2.5Ir/c1-16-9-8-10-17(2)23(16)21-15-29-25(27-21)19-12-5-4-11-18(19)24-20-13-6-7-14-22(20)28(3)26(24)29;1-16-7-5-8-17(2)25(16)23-15-29-24-13-18-9-6-12-27-22(18)14-21(24)19-10-3-4-11-20(19)26(29)28-23;1-15-6-5-7-16(2)24(15)22-14-29-23-13-21-20(26-10-11-27-21)12-19(23)17-8-3-4-9-18(17)25(29)28-22;1-16-8-7-9-17(2)24(16)20-15-27-23-14-18-10-3-5-12-21(18)28(23)22-13-6-4-11-19(22)25(27)26-20;1-15-8-7-9-16(2)22(15)19-14-27-23(25-19)17-10-3-5-12-20(17)28-21-13-6-4-11-18(21)26-24(27)28;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h4-11,13-15H,1-3H3;3-10,12-15H,1-2H3;3-8,10-14H,1-2H3;3-10,12-15H,1-2H3;3-9,11-14H,1-2H3;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3 |
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| InChIKey | HELROLJKCGMQSJ-UHFFFAOYSA-N |
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| XLogP | 45.46 |
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| TPSA | 184.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 27 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 228 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 3844.63 |
| LogP ≤ 5 | 45.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
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 158111620?
The IUPAC name of CID 158111620 (CID 158111620) is not available.
What is the SMILES notation for CID 158111620?
The canonical SMILES for CID 158111620 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3n(C)c12.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3cc21.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3nc21.Cc1cccc(C)c1-c1cn2c3cc4cccnc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4nccnc4cc3c3ccc[c-]c3c2n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 158111620?
The InChIKey is HELROLJKCGMQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N3.C26H18N3.C25H17N4.C25H18N3.C24H17N4.5C14H12N2.5Ir/c1-16-9-8-10-17(2)23(16)21-15-29-25(27-21)19-12-5-4-11-18(19)24-20-13-6-7-14-22(20)28(3)26(24)29;1-16-7-5-8-17(2)25(16)23-15-29-24-13-18-9-6-12-27-22(18)14-21(24)19-10-3-4-11-20(19)26(29)28-23;1-15-6-5-7-16(2)24(15)22-14-29-23-13-21-20(26-10-11-27-21)12-19(23)17-8-3-4-9-18(17)25(29)28-22;1-16-8-7-9-17(2)24(16)20-15-27-23-14-18-10-3-5-12-21(18)28(23)22-13-6-4-11-19(22)25(27)26-20;1-15-8-7-9-16(2)22(15)19-14-27-23(25-19)17-10-3-5-12-20(17)28-21-13-6-4-11-18(21)26-24(27)28;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h4-11,13-15H,1-3H3;3-10,12-15H,1-2H3;3-8,10-14H,1-2H3;3-10,12-15H,1-2H3;3-9,11-14H,1-2H3;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3.
What are the key properties of CID 158111620?
CID 158111620 has a molecular weight of 3844.63 g/mol, XLogP of 45.46, 10 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158111620 is sourced from PubChem (CID 158111620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).