About 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide
4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide (PubChem CID 56969707) has the molecular formula C46H38IN3
and a molecular weight of 759.74 g/mol. Its IUPAC name is 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide.
Molecular Properties
| Compound Name | 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide |
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| PubChem CID | 56969707 |
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| Molecular Formula | C46H38IN3 |
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| Molecular Weight | 759.74 g/mol |
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| Exact Mass | 759.21 |
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| IUPAC Name | 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide |
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| SMILES | C[n+]1c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.[I-] |
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| InChI | InChI=1S/C46H38N3.HI/c1-47-39(31-25-37-27-33-45(34-28-37)48(41-15-6-2-7-16-41)42-17-8-3-9-18-42)23-14-24-40(47)32-26-38-29-35-46(36-30-38)49(43-19-10-4-11-20-43)44-21-12-5-13-22-44;/h2-36H,1H3;1H/q+1;/p-1 |
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| InChIKey | PQLVPYJJZBVUSA-UHFFFAOYSA-M |
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| XLogP | 8.80 |
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| TPSA | 10.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 759.74 |
| LogP ≤ 5 | 8.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?
The IUPAC name of 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide (CID 56969707) is 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide.
What is the SMILES notation for 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?
The canonical SMILES for 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide is C[n+]1c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.[I-].
What is the InChIKey of 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?
The InChIKey is PQLVPYJJZBVUSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H38N3.HI/c1-47-39(31-25-37-27-33-45(34-28-37)48(41-15-6-2-7-16-41)42-17-8-3-9-18-42)23-14-24-40(47)32-26-38-29-35-46(36-30-38)49(43-19-10-4-11-20-43)44-21-12-5-13-22-44;/h2-36H,1H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?
4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide has a molecular weight of 759.74 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide is sourced from PubChem (CID 56969707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).