About dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride
dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride (PubChem CID 159715368) has the molecular formula C83H62Cs2F4N16O7
and a molecular weight of 1737.32 g/mol. Its IUPAC name is dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride.
Molecular Properties
| Compound Name | dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride |
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| PubChem CID | 159715368 |
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| Molecular Formula | C83H62Cs2F4N16O7 |
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| Molecular Weight | 1737.32 g/mol |
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| Exact Mass | 1736.30 |
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| IUPAC Name | dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride |
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| SMILES | C1CCOC1.N#Cc1ccc(F)cc1.Nc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(F)cc1.[C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]c1ccc(N(c2ccc(N)cc2)c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(N(c2ccc(N)cc2)c2ccc(C#N)cc2)cc1.[Cs+].[Cs+].[F-].[F-] |
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| InChI | InChI=1S/C20H12N4O2.2C20H14N4.C7H4FN.C6H4FNO2.C6H6N2O2.C4H8O.2Cs.2FH/c1-22-16-4-8-18(9-5-16)23(17-6-2-15(14-21)3-7-17)19-10-12-20(13-11-19)24(25)26;2*1-23-17-6-12-20(13-7-17)24(19-10-4-16(22)5-11-19)18-8-2-15(14-21)3-9-18;8-7-3-1-6(5-9)2-4-7;2*7-5-1-3-6(4-2-5)8(9)10;1-2-4-5-3-1;;;;/h2-13H;2*2-13H,22H2;1-4H;1-4H;1-4H,7H2;1-4H2;;;2*1H/q;;;;;;;2*+1;;/p-2 |
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| InChIKey | MZIZLZQRNPSULO-UHFFFAOYSA-L |
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| XLogP | 9.23 |
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| TPSA | 334.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 112 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1737.32 |
| LogP ≤ 5 | 9.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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Analyze dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride with MolForge
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Frequently Asked Questions
What is the IUPAC name of dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride?
The IUPAC name of dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride (CID 159715368) is dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride.
What is the SMILES notation for dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride?
The canonical SMILES for dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride is C1CCOC1.N#Cc1ccc(F)cc1.Nc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(F)cc1.[C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]c1ccc(N(c2ccc(N)cc2)c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(N(c2ccc(N)cc2)c2ccc(C#N)cc2)cc1.[Cs+].[Cs+].[F-].[F-].
What is the InChIKey of dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride?
The InChIKey is MZIZLZQRNPSULO-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H12N4O2.2C20H14N4.C7H4FN.C6H4FNO2.C6H6N2O2.C4H8O.2Cs.2FH/c1-22-16-4-8-18(9-5-16)23(17-6-2-15(14-21)3-7-17)19-10-12-20(13-11-19)24(25)26;2*1-23-17-6-12-20(13-7-17)24(19-10-4-16(22)5-11-19)18-8-2-15(14-21)3-9-18;8-7-3-1-6(5-9)2-4-7;2*7-5-1-3-6(4-2-5)8(9)10;1-2-4-5-3-1;;;;/h2-13H;2*2-13H,22H2;1-4H;1-4H;1-4H,7H2;1-4H2;;;2*1H/q;;;;;;;2*+1;;/p-2.
What are the key properties of dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride?
dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride has a molecular weight of 1737.32 g/mol, XLogP of 9.23, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;bis(4-(4-amino-N-(4-isocyanophenyl)anilino)benzonitrile);4-fluorobenzonitrile;1-fluoro-4-nitrobenzene;4-(4-isocyano-N-(4-nitrophenyl)anilino)benzonitrile;4-nitroaniline;oxolane;difluoride is sourced from PubChem (CID 159715368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).