About CID 159836341
CID 159836341 (PubChem CID 159836341) has the molecular formula C144H97F12IrN17Pt2-2
and a molecular weight of 2875.83 g/mol.
Molecular Properties
| Compound Name | CID 159836341 |
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| PubChem CID | 159836341 |
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| Molecular Formula | C144H97F12IrN17Pt2-2 |
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| Molecular Weight | 2875.83 g/mol |
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| Exact Mass | 2874.69 |
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| IUPAC Name | — |
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| SMILES | CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1ccc(F)c(-c2[c-]cc(F)cc2F)n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)c1F.[Ir].[Pt+2].[Pt+2].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1 |
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| InChI | InChI=1S/C42H27N3.C30H20N2.C26H22F2N6.C25H15F5N2.C12H8F2N.C9H5F3N3.Ir.2Pt/c1-2-12-28(13-3-1)43-41-24-22-29(44-37-18-8-4-14-31(37)32-15-5-9-19-38(32)44)26-35(41)36-27-30(23-25-42(36)43)45-39-20-10-6-16-33(39)34-17-7-11-21-40(34)45;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-25(2,3)24-30-15-34(33-24)21-12-8-11-20(32-21)26(4,5)19-10-7-9-18(31-19)16-13-14-17(27)23(29-6)22(16)28;1-25(2,22-5-3-4-21(31-22)16-8-6-14(26)12-19(16)29)23-11-10-18(28)24(32-23)17-9-7-15(27)13-20(17)30;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h1-27H;1-20H;7-12,14H,1-5H3;3-7,10-13H,1-2H3;2,4-7H,1H3;1-5H;;;/q;;2*-2;2*-1;;2*+2 |
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| InChIKey | LFAJQYXAMGQLPL-UHFFFAOYSA-N |
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| XLogP | 36.32 |
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| TPSA | 164.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 176 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 2875.83 |
| LogP ≤ 5 | 36.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159836341?
The IUPAC name of CID 159836341 (CID 159836341) is not available.
What is the SMILES notation for CID 159836341?
The canonical SMILES for CID 159836341 is CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1ccc(F)c(-c2[c-]cc(F)cc2F)n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)c1F.[Ir].[Pt+2].[Pt+2].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.
What is the InChIKey of CID 159836341?
The InChIKey is LFAJQYXAMGQLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3.C30H20N2.C26H22F2N6.C25H15F5N2.C12H8F2N.C9H5F3N3.Ir.2Pt/c1-2-12-28(13-3-1)43-41-24-22-29(44-37-18-8-4-14-31(37)32-15-5-9-19-38(32)44)26-35(41)36-27-30(23-25-42(36)43)45-39-20-10-6-16-33(39)34-17-7-11-21-40(34)45;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-25(2,3)24-30-15-34(33-24)21-12-8-11-20(32-21)26(4,5)19-10-7-9-18(31-19)16-13-14-17(27)23(29-6)22(16)28;1-25(2,22-5-3-4-21(31-22)16-8-6-14(26)12-19(16)29)23-11-10-18(28)24(32-23)17-9-7-15(27)13-20(17)30;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h1-27H;1-20H;7-12,14H,1-5H3;3-7,10-13H,1-2H3;2,4-7H,1H3;1-5H;;;/q;;2*-2;2*-1;;2*+2.
What are the key properties of CID 159836341?
CID 159836341 has a molecular weight of 2875.83 g/mol, XLogP of 36.32, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159836341 is sourced from PubChem (CID 159836341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).