About (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
(3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (PubChem CID 5296045) has the molecular formula C36H29N3O8S
and a molecular weight of 663.71 g/mol. Its IUPAC name is (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.
Molecular Properties
| Compound Name | (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole |
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| PubChem CID | 5296045 |
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| Molecular Formula | C36H29N3O8S |
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| Molecular Weight | 663.71 g/mol |
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| Exact Mass | 663.17 |
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| IUPAC Name | (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole |
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| SMILES | Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(OCc4ccccc4)cc3OCc3ccccc3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C36H29N3O8S/c1-25-12-16-32(17-13-25)48(44,45)37-22-29(36-33(37)19-30(38(40)41)20-34(36)39(42)43)18-28-14-15-31(46-23-26-8-4-2-5-9-26)21-35(28)47-24-27-10-6-3-7-11-27/h2-21H,22-24H2,1H3/b29-18+ |
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| InChIKey | OSSSFJOBSVOIER-RDRPBHBLSA-N |
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| XLogP | 7.72 |
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| TPSA | 142.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 663.71 |
| LogP ≤ 5 | 7.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The IUPAC name of (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (CID 5296045) is (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.
What is the SMILES notation for (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The canonical SMILES for (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(OCc4ccccc4)cc3OCc3ccccc3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1.
What is the InChIKey of (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The InChIKey is OSSSFJOBSVOIER-RDRPBHBLSA-N. The full InChI is InChI=1S/C36H29N3O8S/c1-25-12-16-32(17-13-25)48(44,45)37-22-29(36-33(37)19-30(38(40)41)20-34(36)39(42)43)18-28-14-15-31(46-23-26-8-4-2-5-9-26)21-35(28)47-24-27-10-6-3-7-11-27/h2-21H,22-24H2,1H3/b29-18+.
What are the key properties of (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
(3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole has a molecular weight of 663.71 g/mol, XLogP of 7.72, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is sourced from PubChem (CID 5296045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).