About N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine
N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine (PubChem CID 166661994) has the molecular formula C50H37N
and a molecular weight of 651.85 g/mol. Its IUPAC name is N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine.
Molecular Properties
| Compound Name | N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine |
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| PubChem CID | 166661994 |
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| Molecular Formula | C50H37N |
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| Molecular Weight | 651.85 g/mol |
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| Exact Mass | 651.29 |
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| IUPAC Name | N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine |
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| SMILES | Cc1ccccc1/C(=N/CC(c1ccc(-c2cc3ccccc3c3ccccc23)cc1)c1c2ccccc2cc2ccccc12)c1ccccc1 |
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| InChI | InChI=1S/C50H37N/c1-34-15-5-9-21-41(34)50(37-16-3-2-4-17-37)51-33-48(49-43-23-11-7-18-38(43)31-39-19-8-12-24-44(39)49)36-29-27-35(28-30-36)47-32-40-20-6-10-22-42(40)45-25-13-14-26-46(45)47/h2-32,48H,33H2,1H3/b51-50+ |
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| InChIKey | DVKVGIBPIGAIHK-VPWQGRENSA-N |
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| XLogP | 12.94 |
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| TPSA | 12.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 651.85 |
| LogP ≤ 5 | 12.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine?
The IUPAC name of N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine (CID 166661994) is N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine.
What is the SMILES notation for N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine?
The canonical SMILES for N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine is Cc1ccccc1/C(=N/CC(c1ccc(-c2cc3ccccc3c3ccccc23)cc1)c1c2ccccc2cc2ccccc12)c1ccccc1.
What is the InChIKey of N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine?
The InChIKey is DVKVGIBPIGAIHK-VPWQGRENSA-N. The full InChI is InChI=1S/C50H37N/c1-34-15-5-9-21-41(34)50(37-16-3-2-4-17-37)51-33-48(49-43-23-11-7-18-38(43)31-39-19-8-12-24-44(39)49)36-29-27-35(28-30-36)47-32-40-20-6-10-22-42(40)45-25-13-14-26-46(45)47/h2-32,48H,33H2,1H3/b51-50+.
What are the key properties of N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine?
N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine has a molecular weight of 651.85 g/mol, XLogP of 12.94, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-anthracen-9-yl-2-(4-phenanthren-9-ylphenyl)ethyl]-1-(2-methylphenyl)-1-phenylmethanimine is sourced from PubChem (CID 166661994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).