About [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 22352913) has the molecular formula C33H26N2O9S4
and a molecular weight of 722.84 g/mol. Its IUPAC name is [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate.
Molecular Properties
| Compound Name | [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate |
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| PubChem CID | 22352913 |
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| Molecular Formula | C33H26N2O9S4 |
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| Molecular Weight | 722.84 g/mol |
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| Exact Mass | 722.05 |
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| IUPAC Name | [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3ccc(C)cc3)c(S(=O)(=O)O/N=C3\C=C/C(=C(\C#N)c4ccccc4C)S3)c2)cc1 |
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| InChI | InChI=1S/C33H26N2O9S4/c1-22-8-13-26(14-9-22)46(36,37)42-25-12-17-30(43-47(38,39)27-15-10-23(2)11-16-27)32(20-25)48(40,41)44-35-33-19-18-31(45-33)29(21-34)28-7-5-4-6-24(28)3/h4-20H,1-3H3/b31-29-,35-33+ |
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| InChIKey | JAINPVCVPBQSEK-SQMQLKCASA-N |
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| XLogP | 6.40 |
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| TPSA | 166.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 722.84 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate (CID 22352913) is [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3ccc(C)cc3)c(S(=O)(=O)O/N=C3\C=C/C(=C(\C#N)c4ccccc4C)S3)c2)cc1.
What is the InChIKey of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is JAINPVCVPBQSEK-SQMQLKCASA-N. The full InChI is InChI=1S/C33H26N2O9S4/c1-22-8-13-26(14-9-22)46(36,37)42-25-12-17-30(43-47(38,39)27-15-10-23(2)11-16-27)32(20-25)48(40,41)44-35-33-19-18-31(45-33)29(21-34)28-7-5-4-6-24(28)3/h4-20H,1-3H3/b31-29-,35-33+.
What are the key properties of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate?
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 722.84 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 22352913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).