About [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine (PubChem CID 58983213) has the molecular formula C26H25IrNO3
and a molecular weight of 591.71 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine.
Molecular Properties
| Compound Name | [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine |
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| PubChem CID | 58983213 |
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| Molecular Formula | C26H25IrNO3 |
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| Molecular Weight | 591.71 g/mol |
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| Exact Mass | 592.15 |
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| IUPAC Name | [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine |
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| SMILES | COc1c[c-]c(C2=NCc3ccccc3-c3ccccc32)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir] |
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| InChI | InChI=1S/C21H16NO.C5H8O2.Ir/c1-23-17-12-10-15(11-13-17)21-20-9-5-4-8-19(20)18-7-3-2-6-16(18)14-22-21;1-4(6)3-5(2)7;/h2-10,12-13H,14H2,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-; |
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| InChIKey | FULKSVSFESDRGE-LWFKIUJUSA-O |
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| XLogP | 5.52 |
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| TPSA | 63.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.71 |
| LogP ≤ 5 | 5.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine (CID 58983213) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine is COc1c[c-]c(C2=NCc3ccccc3-c3ccccc32)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine?
The InChIKey is FULKSVSFESDRGE-LWFKIUJUSA-O. The full InChI is InChI=1S/C21H16NO.C5H8O2.Ir/c1-23-17-12-10-15(11-13-17)21-20-9-5-4-8-19(20)18-7-3-2-6-16(18)14-22-21;1-4(6)3-5(2)7;/h2-10,12-13H,14H2,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine has a molecular weight of 591.71 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine is sourced from PubChem (CID 58983213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).