About [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide
[(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide (PubChem CID 58509818) has the molecular formula C36H19F3N4
and a molecular weight of 564.57 g/mol. Its IUPAC name is [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide.
Molecular Properties
| Compound Name | [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide |
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| PubChem CID | 58509818 |
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| Molecular Formula | C36H19F3N4 |
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| Molecular Weight | 564.57 g/mol |
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| Exact Mass | 564.16 |
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| IUPAC Name | [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide |
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| SMILES | [C-]#[N+]/N=c1\c2cc(-c3cccc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3cc12 |
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| InChI | InChI=1S/C36H19F3N4/c1-20-5-3-6-21(13-20)23-9-12-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-23)26-11-10-24(15-30(26)34(32)42-19-40)22-7-4-8-25(14-22)36(37,38)39/h3-18H,1H3/b42-34+,43-35+ |
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| InChIKey | FGOACKSRTLOXCA-LMKHWIEJSA-N |
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| XLogP | 8.95 |
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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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.57 |
| LogP ≤ 5 | 8.95 |
| 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 [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?
The IUPAC name of [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide (CID 58509818) is [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide.
What is the SMILES notation for [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?
The canonical SMILES for [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3cccc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3cc12.
What is the InChIKey of [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?
The InChIKey is FGOACKSRTLOXCA-LMKHWIEJSA-N. The full InChI is InChI=1S/C36H19F3N4/c1-20-5-3-6-21(13-20)23-9-12-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-23)26-11-10-24(15-30(26)34(32)42-19-40)22-7-4-8-25(14-22)36(37,38)39/h3-18H,1H3/b42-34+,43-35+.
What are the key properties of [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?
[(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide has a molecular weight of 564.57 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide is sourced from PubChem (CID 58509818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).