About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) (PubChem CID 139253815) has the molecular formula C57H54IrN4O6-2
and a molecular weight of 1083.30 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide).
Molecular Properties
| Compound Name | (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) |
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| PubChem CID | 139253815 |
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| Molecular Formula | C57H54IrN4O6-2 |
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| Molecular Weight | 1083.30 g/mol |
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| Exact Mass | 1083.37 |
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| IUPAC Name | (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) |
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| SMILES | CC(=O)/C=C(/C)O.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.[Ir] |
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| InChI | InChI=1S/2C26H23N2O2.C5H8O2.Ir/c2*1-29-16-17-30-15-14-28-25-9-5-3-7-21(25)22-18-20(11-13-26(22)28)24-12-10-19-6-2-4-8-23(19)27-24;1-4(6)3-5(2)7;/h2*2-10,12-13,18H,14-17H2,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-; |
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| InChIKey | QCWWPWITKWBDLT-DVACKJPTSA-N |
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| XLogP | 11.98 |
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| TPSA | 109.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 68 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1083.30 |
| LogP ≤ 5 | 11.98 |
| 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': 'Aliphatic_long_chain', '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-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) (CID 139253815) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) is CC(=O)/C=C(/C)O.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)?
The InChIKey is QCWWPWITKWBDLT-DVACKJPTSA-N. The full InChI is InChI=1S/2C26H23N2O2.C5H8O2.Ir/c2*1-29-16-17-30-15-14-28-25-9-5-3-7-21(25)22-18-20(11-13-26(22)28)24-12-10-19-6-2-4-8-23(19)27-24;1-4(6)3-5(2)7;/h2*2-10,12-13,18H,14-17H2,1H3;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-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) has a molecular weight of 1083.30 g/mol, XLogP of 11.98, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) is sourced from PubChem (CID 139253815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).