About 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine
1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine (PubChem CID 72518241) has the molecular formula C36H31N5
and a molecular weight of 533.68 g/mol. Its IUPAC name is 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine.
Molecular Properties
| Compound Name | 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine |
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| PubChem CID | 72518241 |
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| Molecular Formula | C36H31N5 |
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| Molecular Weight | 533.68 g/mol |
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| Exact Mass | 533.26 |
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| IUPAC Name | 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine |
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| SMILES | CC(=Nn1c(C)ccc1-c1ccccc1)c1cccc(C(C)=Nn2c(-c3ccccc3)ccc2-c2ccccc2)n1 |
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| InChI | InChI=1S/C36H31N5/c1-26-22-23-34(29-14-7-4-8-15-29)40(26)38-27(2)32-20-13-21-33(37-32)28(3)39-41-35(30-16-9-5-10-17-30)24-25-36(41)31-18-11-6-12-19-31/h4-25H,1-3H3 |
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| InChIKey | IZHTYQVHWFCEET-UHFFFAOYSA-N |
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| XLogP | 8.54 |
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| TPSA | 47.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.68 |
| LogP ≤ 5 | 8.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine?
The IUPAC name of 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine (CID 72518241) is 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine.
What is the SMILES notation for 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine?
The canonical SMILES for 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine is CC(=Nn1c(C)ccc1-c1ccccc1)c1cccc(C(C)=Nn2c(-c3ccccc3)ccc2-c2ccccc2)n1.
What is the InChIKey of 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine?
The InChIKey is IZHTYQVHWFCEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5/c1-26-22-23-34(29-14-7-4-8-15-29)40(26)38-27(2)32-20-13-21-33(37-32)28(3)39-41-35(30-16-9-5-10-17-30)24-25-36(41)31-18-11-6-12-19-31/h4-25H,1-3H3.
What are the key properties of 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine?
1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine has a molecular weight of 533.68 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine is sourced from PubChem (CID 72518241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).