About CID 159560096
CID 159560096 (PubChem CID 159560096) has the molecular formula C129H103Ir4N23
and a molecular weight of 2744.27 g/mol.
Molecular Properties
| Compound Name | CID 159560096 |
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| PubChem CID | 159560096 |
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| Molecular Formula | C129H103Ir4N23 |
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| Molecular Weight | 2744.27 g/mol |
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| Exact Mass | 2745.73 |
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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.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1c1cncnc12.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1c1nccnc12.Cc1cccc(C)c1-c1cn2c3cc4ccccc4nc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cncnc3c3ccc[c-]c3c2n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3] |
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| InChI | InChI=1S/C26H18N3.3C21H15N4.4C10H10N2.4Ir/c1-16-8-7-9-17(2)24(16)22-15-29-23-14-18-10-3-6-13-21(18)27-25(23)19-11-4-5-12-20(19)26(29)28-22;1-13-6-5-7-14(2)19(13)17-11-25-18-10-22-12-23-20(18)15-8-3-4-9-16(15)21(25)24-17;1-13-6-5-7-14(2)19(13)18-11-25-20-17(10-22-12-23-20)15-8-3-4-9-16(15)21(25)24-18;1-13-6-5-7-14(2)18(13)17-12-25-20(24-17)16-9-4-3-8-15(16)19-21(25)23-11-10-22-19;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h3-11,13-15H,1-2H3;3*3-8,10-12H,1-2H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3 |
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| InChIKey | NXKUJRSFKYKFPI-UHFFFAOYSA-N |
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| XLogP | 27.12 |
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| TPSA | 185.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 23 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 156 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2744.27 |
| LogP ≤ 5 | 27.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 23 |
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 159560096?
The IUPAC name of CID 159560096 (CID 159560096) is not available.
What is the SMILES notation for CID 159560096?
The canonical SMILES for CID 159560096 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.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1c1cncnc12.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1c1nccnc12.Cc1cccc(C)c1-c1cn2c3cc4ccccc4nc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cncnc3c3ccc[c-]c3c2n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 159560096?
The InChIKey is NXKUJRSFKYKFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N3.3C21H15N4.4C10H10N2.4Ir/c1-16-8-7-9-17(2)24(16)22-15-29-23-14-18-10-3-6-13-21(18)27-25(23)19-11-4-5-12-20(19)26(29)28-22;1-13-6-5-7-14(2)19(13)17-11-25-18-10-22-12-23-20(18)15-8-3-4-9-16(15)21(25)24-17;1-13-6-5-7-14(2)19(13)18-11-25-20-17(10-22-12-23-20)15-8-3-4-9-16(15)21(25)24-18;1-13-6-5-7-14(2)18(13)17-12-25-20(24-17)16-9-4-3-8-15(16)19-21(25)23-11-10-22-19;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h3-11,13-15H,1-2H3;3*3-8,10-12H,1-2H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3.
What are the key properties of CID 159560096?
CID 159560096 has a molecular weight of 2744.27 g/mol, XLogP of 27.12, 8 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159560096 is sourced from PubChem (CID 159560096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).