About [(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
[(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 58509827) has the molecular formula C35H17F3N4
and a molecular weight of 550.54 g/mol. Its IUPAC name is [(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.
Molecular Properties
| Compound Name | [(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide |
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| PubChem CID | 58509827 |
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| Molecular Formula | C35H17F3N4 |
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| Molecular Weight | 550.54 g/mol |
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| Exact Mass | 550.14 |
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| IUPAC Name | [(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide |
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| SMILES | [C-]#[N+]/N=c1\c2cc(-c3ccc(-c4ccccc4)cc3)ccc2c2cc3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3cc12 |
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| InChI | InChI=1S/C35H17F3N4/c1-40-42-34-29-15-23(22-9-7-21(8-10-22)20-5-3-2-4-6-20)11-13-25(29)28-17-31-27(18-32(28)34)26-14-12-24(35(36,37)38)16-30(26)33(31)41-19-39/h2-18H/b41-33+,42-34+ |
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| InChIKey | BHPKCXOCSVDBGA-CACZWXESSA-N |
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| XLogP | 8.64 |
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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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.54 |
| LogP ≤ 5 | 8.64 |
| 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)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 58509827) is [(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3ccc(-c4ccccc4)cc3)ccc2c2cc3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3cc12.
What is the InChIKey of [(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is BHPKCXOCSVDBGA-CACZWXESSA-N. The full InChI is InChI=1S/C35H17F3N4/c1-40-42-34-29-15-23(22-9-7-21(8-10-22)20-5-3-2-4-6-20)11-13-25(29)28-17-31-27(18-32(28)34)26-14-12-24(35(36,37)38)16-30(26)33(31)41-19-39/h2-18H/b41-33+,42-34+.
What are the key properties of [(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 550.54 g/mol, XLogP of 8.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 58509827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).