About (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine
(2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine (PubChem CID 118229712) has the molecular formula C47H34N2O
and a molecular weight of 642.80 g/mol. Its IUPAC name is (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine.
Molecular Properties
| Compound Name | (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine |
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| PubChem CID | 118229712 |
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| Molecular Formula | C47H34N2O |
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| Molecular Weight | 642.80 g/mol |
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| Exact Mass | 642.27 |
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| IUPAC Name | (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine |
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| SMILES | [H]/N=C1C(=C(\N=C(/C)c2cccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c2ccccc2)/Oc2ccccc2/1 |
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| InChI | InChI=1S/C47H34N2O/c1-32(49-46(35-19-9-4-10-20-35)47-45(48)43-25-11-12-26-44(43)50-47)36-21-13-22-37(27-36)38-23-14-24-39(28-38)42-30-40(33-15-5-2-6-16-33)29-41(31-42)34-17-7-3-8-18-34/h2-31,48H,1H3/b47-46+,48-45+,49-32+ |
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| InChIKey | RTTRWRMSRYBEQR-GPOOKWGMSA-N |
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| XLogP | 11.99 |
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| TPSA | 45.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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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 | 642.80 |
| LogP ≤ 5 | 11.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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 (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine?
The IUPAC name of (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine (CID 118229712) is (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine.
What is the SMILES notation for (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine?
The canonical SMILES for (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine is [H]/N=C1C(=C(\N=C(/C)c2cccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c2ccccc2)/Oc2ccccc2/1.
What is the InChIKey of (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine?
The InChIKey is RTTRWRMSRYBEQR-GPOOKWGMSA-N. The full InChI is InChI=1S/C47H34N2O/c1-32(49-46(35-19-9-4-10-20-35)47-45(48)43-25-11-12-26-44(43)50-47)36-21-13-22-37(27-36)38-23-14-24-39(28-38)42-30-40(33-15-5-2-6-16-33)29-41(31-42)34-17-7-3-8-18-34/h2-31,48H,1H3/b47-46+,48-45+,49-32+.
What are the key properties of (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine?
(2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine has a molecular weight of 642.80 g/mol, XLogP of 11.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine is sourced from PubChem (CID 118229712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).