About (2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine
(2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine (PubChem CID 134285423) has the molecular formula C41H28N2OS
and a molecular weight of 596.76 g/mol. Its IUPAC name is (2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine.
Molecular Properties
| Compound Name | (2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine |
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| PubChem CID | 134285423 |
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| Molecular Formula | C41H28N2OS |
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| Molecular Weight | 596.76 g/mol |
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| Exact Mass | 596.19 |
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| IUPAC Name | (2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine |
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| SMILES | C=N/C(=C1/Oc2ccccc2/C1=N\C)c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)cc2)cc1 |
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| InChI | InChI=1S/C41H28N2OS/c1-42-37(39-38(43-2)35-12-6-7-17-36(35)44-39)30-24-20-27(21-25-30)26-18-22-29(23-19-26)32-14-9-16-34-33-15-8-13-31(40(33)45-41(32)34)28-10-4-3-5-11-28/h3-25H,1H2,2H3/b39-37+,43-38+ |
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| InChIKey | XLJXCKSAIRGDCM-JAIQWPHRSA-N |
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| XLogP | 10.94 |
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| TPSA | 33.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.76 |
| LogP ≤ 5 | 10.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine?
The IUPAC name of (2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine (CID 134285423) is (2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine.
What is the SMILES notation for (2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine?
The canonical SMILES for (2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine is C=N/C(=C1/Oc2ccccc2/C1=N\C)c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)cc2)cc1.
What is the InChIKey of (2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine?
The InChIKey is XLJXCKSAIRGDCM-JAIQWPHRSA-N. The full InChI is InChI=1S/C41H28N2OS/c1-42-37(39-38(43-2)35-12-6-7-17-36(35)44-39)30-24-20-27(21-25-30)26-18-22-29(23-19-26)32-14-9-16-34-33-15-8-13-31(40(33)45-41(32)34)28-10-4-3-5-11-28/h3-25H,1H2,2H3/b39-37+,43-38+.
What are the key properties of (2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine?
(2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine has a molecular weight of 596.76 g/mol, XLogP of 10.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine is sourced from PubChem (CID 134285423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).