About 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile
2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile (PubChem CID 139501927) has the molecular formula C40H23N2O5PS2
and a molecular weight of 706.74 g/mol. Its IUPAC name is 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile |
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| PubChem CID | 139501927 |
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| Molecular Formula | C40H23N2O5PS2 |
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| Molecular Weight | 706.74 g/mol |
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| Exact Mass | 706.08 |
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| IUPAC Name | 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile |
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| SMILES | N#CC(C#N)=C1c2cc(S(=O)(=O)c3ccccc3)ccc2-c2cc3c(cc21)P(=O)(c1ccccc1)c1cc(S(=O)(=O)c2ccccc2)ccc1-3 |
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| InChI | InChI=1S/C40H23N2O5PS2/c41-24-26(25-42)40-36-20-30(49(44,45)28-12-6-2-7-13-28)16-18-32(36)34-22-35-33-19-17-31(50(46,47)29-14-8-3-9-15-29)21-38(33)48(43,39(35)23-37(34)40)27-10-4-1-5-11-27/h1-23H |
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| InChIKey | DRXQDXMUTGWEFL-UHFFFAOYSA-N |
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| XLogP | 6.80 |
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| TPSA | 132.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 706.74 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile?
The IUPAC name of 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile (CID 139501927) is 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile?
The canonical SMILES for 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(S(=O)(=O)c3ccccc3)ccc2-c2cc3c(cc21)P(=O)(c1ccccc1)c1cc(S(=O)(=O)c2ccccc2)ccc1-3.
What is the InChIKey of 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile?
The InChIKey is DRXQDXMUTGWEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N2O5PS2/c41-24-26(25-42)40-36-20-30(49(44,45)28-12-6-2-7-13-28)16-18-32(36)34-22-35-33-19-17-31(50(46,47)29-14-8-3-9-15-29)21-38(33)48(43,39(35)23-37(34)40)27-10-4-1-5-11-27/h1-23H.
What are the key properties of 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile?
2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile has a molecular weight of 706.74 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile is sourced from PubChem (CID 139501927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).