About bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59546716) has the molecular formula C55H46IrN4O2-2
and a molecular weight of 987.22 g/mol. Its IUPAC name is bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium.
Molecular Properties
| Compound Name | bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium |
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| PubChem CID | 59546716 |
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| Molecular Formula | C55H46IrN4O2-2 |
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| Molecular Weight | 987.22 g/mol |
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| Exact Mass | 987.33 |
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| IUPAC Name | bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium |
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| SMILES | CC(=O)/C=C(/C)O.Cc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(C)c1.Cc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(C)c1.[Ir] |
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| InChI | InChI=1S/2C25H19N2.C5H8O2.Ir/c2*1-17-11-12-20(18(2)15-17)23-16-19(13-14-26-23)27-24-9-5-3-7-21(24)22-8-4-6-10-25(22)27;1-4(6)3-5(2)7;/h2*3-11,13-16H,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-; |
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| InChIKey | YSAYTVMZHYLQRP-DVACKJPTSA-N |
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| XLogP | 13.56 |
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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 | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 987.22 |
| LogP ≤ 5 | 13.56 |
| 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 bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59546716) is bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(C)c1.Cc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(C)c1.[Ir].
What is the InChIKey of bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is YSAYTVMZHYLQRP-DVACKJPTSA-N. The full InChI is InChI=1S/2C25H19N2.C5H8O2.Ir/c2*1-17-11-12-20(18(2)15-17)23-16-19(13-14-26-23)27-24-9-5-3-7-21(24)22-8-4-6-10-25(22)27;1-4(6)3-5(2)7;/h2*3-11,13-16H,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 987.22 g/mol, XLogP of 13.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-[2-(2,4-dimethylbenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59546716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).