About (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
(4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium (PubChem CID 59558264) has the molecular formula C32H32N6O5P3S3+3
and a molecular weight of 769.77 g/mol. Its IUPAC name is (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium.
Molecular Properties
| Compound Name | (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium |
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| PubChem CID | 59558264 |
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| Molecular Formula | C32H32N6O5P3S3+3 |
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| Molecular Weight | 769.77 g/mol |
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| Exact Mass | 769.08 |
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| IUPAC Name | (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium |
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| SMILES | COc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(/C=N/N(C)[P+](=S)Oc3ccc(/C=N/N(C)[P+](=S)Oc4ccc(C=O)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C32H32N6O5P3S3/c1-36(33-21-25-5-13-29(40-4)14-6-25)44(47)41-30-15-7-26(8-16-30)22-34-37(2)45(48)42-31-17-9-27(10-18-31)23-35-38(3)46(49)43-32-19-11-28(24-39)12-20-32/h5-24H,1-4H3/q+3/b33-21+,34-22+,35-23+ |
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| InChIKey | UINLMCMYSNLEAY-GBTACEJOSA-N |
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| XLogP | 7.86 |
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| TPSA | 100.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 769.77 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Analyze (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?
The IUPAC name of (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium (CID 59558264) is (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium.
What is the SMILES notation for (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?
The canonical SMILES for (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium is COc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(/C=N/N(C)[P+](=S)Oc3ccc(/C=N/N(C)[P+](=S)Oc4ccc(C=O)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?
The InChIKey is UINLMCMYSNLEAY-GBTACEJOSA-N. The full InChI is InChI=1S/C32H32N6O5P3S3/c1-36(33-21-25-5-13-29(40-4)14-6-25)44(47)41-30-15-7-26(8-16-30)22-34-37(2)45(48)42-31-17-9-27(10-18-31)23-35-38(3)46(49)43-32-19-11-28(24-39)12-20-32/h5-24H,1-4H3/q+3/b33-21+,34-22+,35-23+.
What are the key properties of (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?
(4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium has a molecular weight of 769.77 g/mol, XLogP of 7.86, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenoxy)-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium is sourced from PubChem (CID 59558264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).