About 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 3568798) has the molecular formula C37H32N4O
and a molecular weight of 548.69 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide.
Molecular Properties
| Compound Name | 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide |
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| PubChem CID | 3568798 |
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| Molecular Formula | C37H32N4O |
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| Molecular Weight | 548.69 g/mol |
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| Exact Mass | 548.26 |
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| IUPAC Name | 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide |
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| SMILES | Cc1ccc(-n2c(-c3ccccc3)cc(C=NNC(=O)c3cccc(-n4c(C)ccc4C)c3)c2-c2ccccc2)cc1 |
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| InChI | InChI=1S/C37H32N4O/c1-26-17-21-33(22-18-26)41-35(29-11-6-4-7-12-29)24-32(36(41)30-13-8-5-9-14-30)25-38-39-37(42)31-15-10-16-34(23-31)40-27(2)19-20-28(40)3/h4-25H,1-3H3,(H,39,42) |
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| InChIKey | KCECNIYLRIVWTD-UHFFFAOYSA-N |
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| XLogP | 8.29 |
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| TPSA | 51.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.69 |
| LogP ≤ 5 | 8.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide (CID 3568798) is 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide is Cc1ccc(-n2c(-c3ccccc3)cc(C=NNC(=O)c3cccc(-n4c(C)ccc4C)c3)c2-c2ccccc2)cc1.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is KCECNIYLRIVWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O/c1-26-17-21-33(22-18-26)41-35(29-11-6-4-7-12-29)24-32(36(41)30-13-8-5-9-14-30)25-38-39-37(42)31-15-10-16-34(23-31)40-27(2)19-20-28(40)3/h4-25H,1-3H3,(H,39,42).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?
3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 548.69 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 3568798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).