About CID 158384482
CID 158384482 (PubChem CID 158384482) has the molecular formula C158H117Ir5N27+
and a molecular weight of 3354.95 g/mol.
Molecular Properties
| Compound Name | CID 158384482 |
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| PubChem CID | 158384482 |
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| Molecular Formula | C158H117Ir5N27+ |
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| Molecular Weight | 3354.95 g/mol |
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| Exact Mass | 3356.81 |
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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.C[n+]1c[nH]c2cc3c(cc21)c1cccnc1n1[c-]c2ccccc2c31.Cn1cc2cc3c4cccnc4n4[c-]c5ccccc5c4c3cc2c1.Cn1ccc2cc3c4cccnc4n4[c-]c5ccccc5c4c3cc21.Cn1cnc2cc3c4cccnc4n4[c-]c5ccccc5c4c3cc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1c2ccccc2c2c3cc4cccnc4cc3c3cccnc3n12 |
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| InChI | InChI=1S/2C22H14N3.C22H12N3.2C21H13N4.5C10H10N2.5Ir/c1-24-10-8-14-11-18-17-7-4-9-23-22(17)25-13-15-5-2-3-6-16(15)21(25)19(18)12-20(14)24;1-24-11-15-9-19-18-7-4-8-23-22(18)25-13-14-5-2-3-6-17(14)21(25)20(19)10-16(15)12-24;1-2-7-16-15(5-1)13-25-21(16)19-11-14-6-3-9-23-20(14)12-18(19)17-8-4-10-24-22(17)25;1-24-12-23-18-9-17-16(10-19(18)24)15-7-4-8-22-21(15)25-11-13-5-2-3-6-14(13)20(17)25;1-24-12-23-18-9-16-15-7-4-8-22-21(15)25-11-13-5-2-3-6-14(13)20(25)17(16)10-19(18)24;5*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h2*2-12H,1H3;1-12H;2*2-10,12H,1H3;5*2-5,7-9H,1H3;;;;;/q5*-1;5*-2;5*+3/p+1 |
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| InChIKey | ZZTSXYZIGYLSFD-UHFFFAOYSA-O |
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| XLogP | 32.83 |
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| TPSA | 179.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 25 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 190 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3354.95 |
| LogP ≤ 5 | 32.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 25 |
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158384482?
The IUPAC name of CID 158384482 (CID 158384482) is not available.
What is the SMILES notation for CID 158384482?
The canonical SMILES for CID 158384482 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.C[n+]1c[nH]c2cc3c(cc21)c1cccnc1n1[c-]c2ccccc2c31.Cn1cc2cc3c4cccnc4n4[c-]c5ccccc5c4c3cc2c1.Cn1ccc2cc3c4cccnc4n4[c-]c5ccccc5c4c3cc21.Cn1cnc2cc3c4cccnc4n4[c-]c5ccccc5c4c3cc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1c2ccccc2c2c3cc4cccnc4cc3c3cccnc3n12.
What is the InChIKey of CID 158384482?
The InChIKey is ZZTSXYZIGYLSFD-UHFFFAOYSA-O. The full InChI is InChI=1S/2C22H14N3.C22H12N3.2C21H13N4.5C10H10N2.5Ir/c1-24-10-8-14-11-18-17-7-4-9-23-22(17)25-13-15-5-2-3-6-16(15)21(25)19(18)12-20(14)24;1-24-11-15-9-19-18-7-4-8-23-22(18)25-13-14-5-2-3-6-17(14)21(25)20(19)10-16(15)12-24;1-2-7-16-15(5-1)13-25-21(16)19-11-14-6-3-9-23-20(14)12-18(19)17-8-4-10-24-22(17)25;1-24-12-23-18-9-17-16(10-19(18)24)15-7-4-8-22-21(15)25-11-13-5-2-3-6-14(13)20(17)25;1-24-12-23-18-9-16-15-7-4-8-22-21(15)25-11-13-5-2-3-6-14(13)20(25)17(16)10-19(18)24;5*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h2*2-12H,1H3;1-12H;2*2-10,12H,1H3;5*2-5,7-9H,1H3;;;;;/q5*-1;5*-2;5*+3/p+1.
What are the key properties of CID 158384482?
CID 158384482 has a molecular weight of 3354.95 g/mol, XLogP of 32.83, 5 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158384482 is sourced from PubChem (CID 158384482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).