About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide) (PubChem CID 139253798) has the molecular formula C53H36F6IrN4O2-2
and a molecular weight of 1067.10 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide).
Molecular Properties
| Compound Name | (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide) |
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| PubChem CID | 139253798 |
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| Molecular Formula | C53H36F6IrN4O2-2 |
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| Molecular Weight | 1067.10 g/mol |
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| Exact Mass | 1067.24 |
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| IUPAC Name | (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide) |
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| SMILES | CC(=O)/C=C(/C)O.FC(F)(F)c1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.[Ir] |
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| InChI | InChI=1S/2C24H14F3N2.C5H8O2.Ir/c2*25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-4(6)3-5(2)7;/h2*1-9,11-15H;3,6H,1-2H3;/q2*-1;;/b;;4-3-; |
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| InChIKey | DZPATWOJSRERBL-DVACKJPTSA-N |
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| XLogP | 14.36 |
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| TPSA | 72.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1067.10 |
| LogP ≤ 5 | 14.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide) (CID 139253798) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide) is CC(=O)/C=C(/C)O.FC(F)(F)c1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)?
The InChIKey is DZPATWOJSRERBL-DVACKJPTSA-N. The full InChI is InChI=1S/2C24H14F3N2.C5H8O2.Ir/c2*25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-4(6)3-5(2)7;/h2*1-9,11-15H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide) has a molecular weight of 1067.10 g/mol, XLogP of 14.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide) is sourced from PubChem (CID 139253798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).