About 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile
5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile (PubChem CID 76808149) has the molecular formula C40H14F2N6
and a molecular weight of 616.59 g/mol. Its IUPAC name is 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile |
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| PubChem CID | 76808149 |
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| Molecular Formula | C40H14F2N6 |
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| Molecular Weight | 616.59 g/mol |
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| Exact Mass | 616.12 |
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| IUPAC Name | 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile |
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| SMILES | [C-]#[N+]C(C#N)=C1c2cc(-c3ccc(F)c(C#N)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(F)c([N+]#[C-])c2)cc1C3=C(C#N)[N+]#[C-] |
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| InChI | InChI=1S/C40H14F2N6/c1-46-36-15-24(7-11-35(36)42)23-5-9-27-29-17-32-28(16-33(29)40(31(27)14-23)38(20-45)48-3)26-8-4-22(13-30(26)39(32)37(19-44)47-2)21-6-10-34(41)25(12-21)18-43/h4-17H |
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| InChIKey | FLQCQFDXTOZVFL-UHFFFAOYSA-N |
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| XLogP | 10.09 |
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| TPSA | 84.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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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 | 616.59 |
| LogP ≤ 5 | 10.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile (CID 76808149) is 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile is [C-]#[N+]C(C#N)=C1c2cc(-c3ccc(F)c(C#N)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(F)c([N+]#[C-])c2)cc1C3=C(C#N)[N+]#[C-].
What is the InChIKey of 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile?
The InChIKey is FLQCQFDXTOZVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H14F2N6/c1-46-36-15-24(7-11-35(36)42)23-5-9-27-29-17-32-28(16-33(29)40(31(27)14-23)38(20-45)48-3)26-8-4-22(13-30(26)39(32)37(19-44)47-2)21-6-10-34(41)25(12-21)18-43/h4-17H.
What are the key properties of 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile?
5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile has a molecular weight of 616.59 g/mol, XLogP of 10.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 76808149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).