About 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile
2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile (PubChem CID 69159156) has the molecular formula C52H28F2N8O2
and a molecular weight of 834.85 g/mol. Its IUPAC name is 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile.
Molecular Properties
| Compound Name | 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile |
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| PubChem CID | 69159156 |
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| Molecular Formula | C52H28F2N8O2 |
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| Molecular Weight | 834.85 g/mol |
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| Exact Mass | 834.23 |
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| IUPAC Name | 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile |
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| SMILES | N#CC(c1ccc(-n2cnc3cnc4ccc(-c5cc6ccccc6o5)cc4c32)cc1F)C(C#N)c1ccc(-n2cnc3cnc4ccc(-c5cc6ccccc6o5)cc4c32)cc1F |
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| InChI | InChI=1S/C52H28F2N8O2/c53-41-21-33(61-27-59-45-25-57-43-15-9-31(17-37(43)51(45)61)49-19-29-5-1-3-7-47(29)63-49)11-13-35(41)39(23-55)40(24-56)36-14-12-34(22-42(36)54)62-28-60-46-26-58-44-16-10-32(18-38(44)52(46)62)50-20-30-6-2-4-8-48(30)64-50/h1-22,25-28,39-40H |
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| InChIKey | FYAUXXCZPKCVEB-UHFFFAOYSA-N |
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| XLogP | 12.48 |
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| TPSA | 135.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 834.85 |
| LogP ≤ 5 | 12.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile?
The IUPAC name of 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile (CID 69159156) is 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile.
What is the SMILES notation for 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile?
The canonical SMILES for 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile is N#CC(c1ccc(-n2cnc3cnc4ccc(-c5cc6ccccc6o5)cc4c32)cc1F)C(C#N)c1ccc(-n2cnc3cnc4ccc(-c5cc6ccccc6o5)cc4c32)cc1F.
What is the InChIKey of 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile?
The InChIKey is FYAUXXCZPKCVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28F2N8O2/c53-41-21-33(61-27-59-45-25-57-43-15-9-31(17-37(43)51(45)61)49-19-29-5-1-3-7-47(29)63-49)11-13-35(41)39(23-55)40(24-56)36-14-12-34(22-42(36)54)62-28-60-46-26-58-44-16-10-32(18-38(44)52(46)62)50-20-30-6-2-4-8-48(30)64-50/h1-22,25-28,39-40H.
What are the key properties of 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile?
2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile has a molecular weight of 834.85 g/mol, XLogP of 12.48, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile is sourced from PubChem (CID 69159156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).