About CID 158443916
CID 158443916 (PubChem CID 158443916) has the molecular formula C129H128F3Ir4N8O6Pt-5
and a molecular weight of 2907.43 g/mol.
Molecular Properties
| Compound Name | CID 158443916 |
|---|
| PubChem CID | 158443916 |
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| Molecular Formula | C129H128F3Ir4N8O6Pt-5 |
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| Molecular Weight | 2907.43 g/mol |
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| Exact Mass | 2908.81 |
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| IUPAC Name | — |
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| SMILES | C.C.C.C.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12 |
|---|
| InChI | InChI=1S/C30H32N2O2.C23H17N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.5CH4.4Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-4-10-19(11-5-1)23-18-22(16-17-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;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;;;;;;;;;;/h7-18,33-34H,1-6H3;1-10,12-18H;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;5*1H4;;;;;/q;5*-1;;;;;;;;;;;; |
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| InChIKey | BTGYFBFBGVAXRD-UHFFFAOYSA-N |
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| XLogP | 34.37 |
|---|
| TPSA | 208.53 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 151 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2907.43 |
| LogP ≤ 5 | 34.37 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 14 |
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 158443916?
The IUPAC name of CID 158443916 (CID 158443916) is not available.
What is the SMILES notation for CID 158443916?
The canonical SMILES for CID 158443916 is C.C.C.C.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 158443916?
The InChIKey is BTGYFBFBGVAXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.C23H17N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.5CH4.4Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-4-10-19(11-5-1)23-18-22(16-17-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;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;;;;;;;;;;/h7-18,33-34H,1-6H3;1-10,12-18H;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;5*1H4;;;;;/q;5*-1;;;;;;;;;;;;.
What are the key properties of CID 158443916?
CID 158443916 has a molecular weight of 2907.43 g/mol, XLogP of 34.37, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158443916 is sourced from PubChem (CID 158443916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).