About 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole
2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole (PubChem CID 59685631) has the molecular formula C31H30IrN7
and a molecular weight of 692.85 g/mol. Its IUPAC name is 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole.
Molecular Properties
| Compound Name | 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole |
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| PubChem CID | 59685631 |
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| Molecular Formula | C31H30IrN7 |
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| Molecular Weight | 692.85 g/mol |
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| Exact Mass | 693.22 |
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| IUPAC Name | 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole |
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| SMILES | Cc1cc[c-]n1Cc1cccc(Cn2[c-]ccc2C)n1.[Ir+3].[c-]1c(Cn2cccn2)cccc1Cn1cccn1 |
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| InChI | InChI=1S/C17H17N3.C14H13N4.Ir/c1-14-6-4-10-19(14)12-16-8-3-9-17(18-16)13-20-11-5-7-15(20)2;1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;/h3-9H,12-13H2,1-2H3;1-9H,11-12H2;/q-2;-1;+3 |
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| InChIKey | ODOCUUKXLRHQED-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 58.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 692.85 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Analyze 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
The IUPAC name of 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole (CID 59685631) is 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole.
What is the SMILES notation for 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
The canonical SMILES for 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole is Cc1cc[c-]n1Cc1cccc(Cn2[c-]ccc2C)n1.[Ir+3].[c-]1c(Cn2cccn2)cccc1Cn1cccn1.
What is the InChIKey of 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
The InChIKey is ODOCUUKXLRHQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3.C14H13N4.Ir/c1-14-6-4-10-19(14)12-16-8-3-9-17(18-16)13-20-11-5-7-15(20)2;1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;/h3-9H,12-13H2,1-2H3;1-9H,11-12H2;/q-2;-1;+3.
What are the key properties of 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole has a molecular weight of 692.85 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole is sourced from PubChem (CID 59685631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).