About CID 160513368
CID 160513368 (PubChem CID 160513368) has the molecular formula C107H75Ir4N23
and a molecular weight of 2451.81 g/mol.
Molecular Properties
| Compound Name | CID 160513368 |
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| PubChem CID | 160513368 |
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| Molecular Formula | C107H75Ir4N23 |
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| Molecular Weight | 2451.81 g/mol |
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| Exact Mass | 2453.51 |
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| IUPAC Name | — |
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| SMILES | CN1C=C2c3ccccc3-c3ccc[c-]c3N2[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].[c-]1cnc2c3c4cc5ccccc5cc4ccc3c3cccnc3n12.[c-]1ncn2c1c1ncccc1c1ccncc12.[c-]1ncn2c1c1ncccc1c1cnccc12.[c-]1ncn2c1c1ncccc1c1ncccc12 |
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| InChI | InChI=1S/C22H12N3.C16H12N2.3C13H7N4.3C10H10N2.4Ir/c1-2-5-15-13-19-16(12-14(15)4-1)7-8-17-18-6-3-9-23-21(18)25-11-10-24-22(25)20(17)19;1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;1-3-9-12-10(4-2-6-15-12)17-8-14-7-11(17)13(9)16-5-1;1-2-10-9-3-5-14-6-11(9)17-8-15-7-12(17)13(10)16-4-1;1-2-9-10-6-14-5-3-11(10)17-8-15-7-12(17)13(9)16-4-1;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h1-10,12-13H;2-8,10-11H,1H3;3*1-6,8H;3*2-5,7-9H,1H3;;;;/q-1;-2;3*-1;3*-2;4*+3 |
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| InChIKey | OTXVUIGASASMMB-UHFFFAOYSA-N |
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| XLogP | 20.65 |
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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 | 3 |
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| Heavy Atoms | 134 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2451.81 |
| LogP ≤ 5 | 20.65 |
| 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 160513368?
The IUPAC name of CID 160513368 (CID 160513368) is not available.
What is the SMILES notation for CID 160513368?
The canonical SMILES for CID 160513368 is CN1C=C2c3ccccc3-c3ccc[c-]c3N2[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].[c-]1cnc2c3c4cc5ccccc5cc4ccc3c3cccnc3n12.[c-]1ncn2c1c1ncccc1c1ccncc12.[c-]1ncn2c1c1ncccc1c1cnccc12.[c-]1ncn2c1c1ncccc1c1ncccc12.
What is the InChIKey of CID 160513368?
The InChIKey is OTXVUIGASASMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N3.C16H12N2.3C13H7N4.3C10H10N2.4Ir/c1-2-5-15-13-19-16(12-14(15)4-1)7-8-17-18-6-3-9-23-21(18)25-11-10-24-22(25)20(17)19;1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;1-3-9-12-10(4-2-6-15-12)17-8-14-7-11(17)13(9)16-5-1;1-2-10-9-3-5-14-6-11(9)17-8-15-7-12(17)13(10)16-4-1;1-2-9-10-6-14-5-3-11(10)17-8-15-7-12(17)13(9)16-4-1;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h1-10,12-13H;2-8,10-11H,1H3;3*1-6,8H;3*2-5,7-9H,1H3;;;;/q-1;-2;3*-1;3*-2;4*+3.
What are the key properties of CID 160513368?
CID 160513368 has a molecular weight of 2451.81 g/mol, XLogP of 20.65, 3 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160513368 is sourced from PubChem (CID 160513368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).