About CID 157255877
CID 157255877 (PubChem CID 157255877) has the molecular formula C116H93F8Ir5N8O2-7
and a molecular weight of 2744.14 g/mol.
Molecular Properties
| Compound Name | CID 157255877 |
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| PubChem CID | 157255877 |
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| Molecular Formula | C116H93F8Ir5N8O2-7 |
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| Molecular Weight | 2744.14 g/mol |
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| Exact Mass | 2746.55 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2ncc(-c3ccccc3)c3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Cc1cc[c-]c(-c2cc(C)ccn2)c1.FC(F)(F)c1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir] |
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| InChI | InChI=1S/C24H17FN.C18H13FN.C18H14N.C13H9F3N.C13H13N2.C13H12N.C12H7F3N.C5H8O2.5Ir/c1-24(2)19-12-6-10-16-18(15-8-4-3-5-9-15)14-26-23(21(16)19)17-11-7-13-20(25)22(17)24;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;13-12(14,15)11-8-4-7-10(16-11)9-5-2-1-3-6-9;1-4(6)3-5(2)7;;;;;/h3-10,12-14H,1-2H3;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-7H,1H3;3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H;3,6H,1-2H3;;;;;/q7*-1;;;;;; |
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| InChIKey | ZXXVXOOBZLDSLA-UHFFFAOYSA-N |
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| XLogP | 29.22 |
|---|
| TPSA | 130.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 139 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2744.14 |
| LogP ≤ 5 | 29.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157255877?
The IUPAC name of CID 157255877 (CID 157255877) is not available.
What is the SMILES notation for CID 157255877?
The canonical SMILES for CID 157255877 is CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2ncc(-c3ccccc3)c3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Cc1cc[c-]c(-c2cc(C)ccn2)c1.FC(F)(F)c1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 157255877?
The InChIKey is ZXXVXOOBZLDSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN.C18H13FN.C18H14N.C13H9F3N.C13H13N2.C13H12N.C12H7F3N.C5H8O2.5Ir/c1-24(2)19-12-6-10-16-18(15-8-4-3-5-9-15)14-26-23(21(16)19)17-11-7-13-20(25)22(17)24;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;13-12(14,15)11-8-4-7-10(16-11)9-5-2-1-3-6-9;1-4(6)3-5(2)7;;;;;/h3-10,12-14H,1-2H3;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-7H,1H3;3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H;3,6H,1-2H3;;;;;/q7*-1;;;;;;.
What are the key properties of CID 157255877?
CID 157255877 has a molecular weight of 2744.14 g/mol, XLogP of 29.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157255877 is sourced from PubChem (CID 157255877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).