About 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile (PubChem CID 88955329) has the molecular formula C51H59BrN4
and a molecular weight of 807.96 g/mol. Its IUPAC name is 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile |
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| PubChem CID | 88955329 |
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| Molecular Formula | C51H59BrN4 |
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| Molecular Weight | 807.96 g/mol |
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| Exact Mass | 806.39 |
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| IUPAC Name | 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile |
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| SMILES | CCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c1-c1ccc(C)cc1C3=C(C#N)C#N)-c1ccc(Br)cc1C2=C(C#N)C#N |
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| InChI | InChI=1S/C51H59BrN4/c1-4-6-8-10-12-14-16-18-20-22-24-42-48-40-28-26-36(3)30-44(40)46(37(32-53)33-54)50(48)43(25-23-21-19-17-15-13-11-9-7-5-2)49-41-29-27-39(52)31-45(41)47(51(42)49)38(34-55)35-56/h26-31H,4-25H2,1-3H3 |
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| InChIKey | AUUGORUZXQUQJG-UHFFFAOYSA-N |
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| XLogP | 15.34 |
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| TPSA | 95.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 807.96 |
| LogP ≤ 5 | 15.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The IUPAC name of 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile (CID 88955329) is 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile is CCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c1-c1ccc(C)cc1C3=C(C#N)C#N)-c1ccc(Br)cc1C2=C(C#N)C#N.
What is the InChIKey of 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The InChIKey is AUUGORUZXQUQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59BrN4/c1-4-6-8-10-12-14-16-18-20-22-24-42-48-40-28-26-36(3)30-44(40)46(37(32-53)33-54)50(48)43(25-23-21-19-17-15-13-11-9-7-5-2)49-41-29-27-39(52)31-45(41)47(51(42)49)38(34-55)35-56/h26-31H,4-25H2,1-3H3.
What are the key properties of 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile has a molecular weight of 807.96 g/mol, XLogP of 15.34, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile is sourced from PubChem (CID 88955329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).