About [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 58509835) has the molecular formula C36H17F5N4
and a molecular weight of 600.55 g/mol. Its IUPAC name is [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.
Molecular Properties
| Compound Name | [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide |
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| PubChem CID | 58509835 |
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| Molecular Formula | C36H17F5N4 |
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| Molecular Weight | 600.55 g/mol |
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| Exact Mass | 600.14 |
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| IUPAC Name | [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide |
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| SMILES | [C-]#[N+]/N=c1\c2cc(-c3ccc(F)c(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(F)c(C(F)(F)F)c5)ccc4c3cc12 |
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| InChI | InChI=1S/C36H17F5N4/c1-18-11-19(5-9-32(18)37)20-3-8-24-26-15-29-25(16-30(26)35(45-43-2)28(24)13-20)23-7-4-21(12-27(23)34(29)44-17-42)22-6-10-33(38)31(14-22)36(39,40)41/h3-16H,1H3/b44-34+,45-35+ |
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| InChIKey | WAUGBVWAMHXYHR-JCHIOAAJSA-N |
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| XLogP | 9.23 |
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| TPSA | 52.87 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 | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.55 |
| LogP ≤ 5 | 9.23 |
| 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': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 58509835) is [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3ccc(F)c(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(F)c(C(F)(F)F)c5)ccc4c3cc12.
What is the InChIKey of [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is WAUGBVWAMHXYHR-JCHIOAAJSA-N. The full InChI is InChI=1S/C36H17F5N4/c1-18-11-19(5-9-32(18)37)20-3-8-24-26-15-29-25(16-30(26)35(45-43-2)28(24)13-20)23-7-4-21(12-27(23)34(29)44-17-42)22-6-10-33(38)31(14-22)36(39,40)41/h3-16H,1H3/b44-34+,45-35+.
What are the key properties of [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 600.55 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 58509835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).