About 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium
4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 154625570) has the molecular formula C29H24IrNO3-
and a molecular weight of 626.73 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium.
Molecular Properties
| Compound Name | 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium |
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| PubChem CID | 154625570 |
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| Molecular Formula | C29H24IrNO3- |
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| Molecular Weight | 626.73 g/mol |
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| Exact Mass | 627.14 |
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| IUPAC Name | 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium |
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| SMILES | CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c4c(ccc23)C(=O)c2ccccc2-4)cc(C)c1.[Ir] |
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| InChI | InChI=1S/C24H16NO.C5H8O2.Ir/c1-14-11-15(2)13-16(12-14)23-19-7-8-21-22(18(19)9-10-25-23)17-5-3-4-6-20(17)24(21)26;1-4(6)3-5(2)7;/h3-12H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-; |
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| InChIKey | RITTXFZOELXLQM-LWFKIUJUSA-N |
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| XLogP | 6.56 |
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| TPSA | 67.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.73 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 154625570) is 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c4c(ccc23)C(=O)c2ccccc2-4)cc(C)c1.[Ir].
What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is RITTXFZOELXLQM-LWFKIUJUSA-N. The full InChI is InChI=1S/C24H16NO.C5H8O2.Ir/c1-14-11-15(2)13-16(12-14)23-19-7-8-21-22(18(19)9-10-25-23)17-5-3-4-6-20(17)24(21)26;1-4(6)3-5(2)7;/h3-12H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium?
4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 626.73 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 154625570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).