About [(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
[(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 58509786) has the molecular formula C34H17F3N6
and a molecular weight of 566.55 g/mol. Its IUPAC name is [(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.
Molecular Properties
| Compound Name | [(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide |
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| PubChem CID | 58509786 |
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| Molecular Formula | C34H17F3N6 |
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| Molecular Weight | 566.55 g/mol |
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| Exact Mass | 566.15 |
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| IUPAC Name | [(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide |
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| SMILES | [C-]#[N+]/N=c1\c2cc(-c3ccc(C)nc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)nc5)ccc4c3cc12 |
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| InChI | InChI=1S/C34H17F3N6/c1-18-3-4-21(15-40-18)20-6-9-24-26-13-29-25(14-30(26)33(43-39-2)28(24)12-20)23-8-5-19(11-27(23)32(29)42-17-38)22-7-10-31(41-16-22)34(35,36)37/h3-16H,1H3/b42-32+,43-33+ |
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| InChIKey | ZKUNDXKNGZPDEK-MZQUTLDPSA-N |
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| XLogP | 7.74 |
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| TPSA | 78.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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 | 566.55 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 58509786) is [(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3ccc(C)nc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)nc5)ccc4c3cc12.
What is the InChIKey of [(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is ZKUNDXKNGZPDEK-MZQUTLDPSA-N. The full InChI is InChI=1S/C34H17F3N6/c1-18-3-4-21(15-40-18)20-6-9-24-26-13-29-25(14-30(26)33(43-39-2)28(24)12-20)23-8-5-19(11-27(23)32(29)42-17-38)22-7-10-31(41-16-22)34(35,36)37/h3-16H,1H3/b42-32+,43-33+.
What are the key properties of [(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 566.55 g/mol, XLogP of 7.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-6-isocyanoimino-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 58509786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).