About bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane
bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane (PubChem CID 75408782) has the molecular formula C36H42Br2N3O3PS
and a molecular weight of 787.60 g/mol. Its IUPAC name is bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane.
Molecular Properties
| Compound Name | bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane |
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| PubChem CID | 75408782 |
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| Molecular Formula | C36H42Br2N3O3PS |
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| Molecular Weight | 787.60 g/mol |
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| Exact Mass | 785.11 |
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| IUPAC Name | bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane |
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| SMILES | S=P(C1=C(N2CCOCC2)/C(=C\c2ccc(Br)cc2)CC1)(C1=C(N2CCOCC2)/C(=C\c2ccc(Br)cc2)CC1)N1CCOCC1 |
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| InChI | InChI=1S/C36H42Br2N3O3PS/c37-31-7-1-27(2-8-31)25-29-5-11-33(35(29)39-13-19-42-20-14-39)45(46,41-17-23-44-24-18-41)34-12-6-30(26-28-3-9-32(38)10-4-28)36(34)40-15-21-43-22-16-40/h1-4,7-10,25-26H,5-6,11-24H2/b29-25-,30-26- |
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| InChIKey | JCTAUETXYBABCS-IDDWGTJGSA-N |
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| XLogP | 8.08 |
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| TPSA | 37.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 787.60 |
| LogP ≤ 5 | 8.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane?
The IUPAC name of bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane (CID 75408782) is bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane is S=P(C1=C(N2CCOCC2)/C(=C\c2ccc(Br)cc2)CC1)(C1=C(N2CCOCC2)/C(=C\c2ccc(Br)cc2)CC1)N1CCOCC1.
What is the InChIKey of bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane?
The InChIKey is JCTAUETXYBABCS-IDDWGTJGSA-N. The full InChI is InChI=1S/C36H42Br2N3O3PS/c37-31-7-1-27(2-8-31)25-29-5-11-33(35(29)39-13-19-42-20-14-39)45(46,41-17-23-44-24-18-41)34-12-6-30(26-28-3-9-32(38)10-4-28)36(34)40-15-21-43-22-16-40/h1-4,7-10,25-26H,5-6,11-24H2/b29-25-,30-26-.
What are the key properties of bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane?
bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane has a molecular weight of 787.60 g/mol, XLogP of 8.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3Z)-3-[(4-bromophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-morpholin-4-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 75408782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).