About CID 161080774
CID 161080774 (PubChem CID 161080774) has the molecular formula C144H118F3Ir3N10O4-
and a molecular weight of 2686.24 g/mol.
Molecular Properties
| Compound Name | CID 161080774 |
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| PubChem CID | 161080774 |
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| Molecular Formula | C144H118F3Ir3N10O4- |
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| Molecular Weight | 2686.24 g/mol |
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| Exact Mass | 2686.82 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-n2c(-c3c(C)cccc3C)c[n+]3c2-c2ccccc2C3)cc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21 |
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| InChI | InChI=1S/C25H23N2.C24H17N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.3Ir/c1-17-11-13-21(14-12-17)27-23(24-18(2)7-6-8-19(24)3)16-26-15-20-9-4-5-10-22(20)25(26)27;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;/h4-14,16H,15H2,1-3H3;1-15H,16H2;1-17H,18H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;/q3*+1;4*-1;;;;; |
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| InChIKey | AOSIKCYAXZAZGS-UHFFFAOYSA-N |
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| XLogP | 33.65 |
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| TPSA | 150.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 164 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2686.24 |
| LogP ≤ 5 | 33.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 161080774?
The IUPAC name of CID 161080774 (CID 161080774) is not available.
What is the SMILES notation for CID 161080774?
The canonical SMILES for CID 161080774 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-n2c(-c3c(C)cccc3C)c[n+]3c2-c2ccccc2C3)cc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of CID 161080774?
The InChIKey is AOSIKCYAXZAZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2.C24H17N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.3Ir/c1-17-11-13-21(14-12-17)27-23(24-18(2)7-6-8-19(24)3)16-26-15-20-9-4-5-10-22(20)25(26)27;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;/h4-14,16H,15H2,1-3H3;1-15H,16H2;1-17H,18H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;/q3*+1;4*-1;;;;;.
What are the key properties of CID 161080774?
CID 161080774 has a molecular weight of 2686.24 g/mol, XLogP of 33.65, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161080774 is sourced from PubChem (CID 161080774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).