About 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile (PubChem CID 69324012) has the molecular formula C52H28F2N8S2
and a molecular weight of 866.98 g/mol. Its IUPAC name is 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile.
Molecular Properties
| Compound Name | 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile |
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| PubChem CID | 69324012 |
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| Molecular Formula | C52H28F2N8S2 |
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| Molecular Weight | 866.98 g/mol |
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| Exact Mass | 866.18 |
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| IUPAC Name | 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile |
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| SMILES | N#CC(c1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1)C(C#N)c1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1 |
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| InChI | InChI=1S/C52H28F2N8S2/c53-41-21-43-37(19-35(41)49-17-31-5-1-3-7-47(31)63-49)51-45(25-57-43)59-27-61(51)33-13-9-29(10-14-33)39(23-55)40(24-56)30-11-15-34(16-12-30)62-28-60-46-26-58-44-22-42(54)36(20-38(44)52(46)62)50-18-32-6-2-4-8-48(32)64-50/h1-22,25-28,39-40H |
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| InChIKey | RYBYXTYVMSOPHC-UHFFFAOYSA-N |
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| XLogP | 13.42 |
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| TPSA | 109.00 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 | 866.98 |
| LogP ≤ 5 | 13.42 |
| 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-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
The IUPAC name of 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile (CID 69324012) is 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile.
What is the SMILES notation for 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
The canonical SMILES for 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile is N#CC(c1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1)C(C#N)c1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1.
What is the InChIKey of 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
The InChIKey is RYBYXTYVMSOPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28F2N8S2/c53-41-21-43-37(19-35(41)49-17-31-5-1-3-7-47(31)63-49)51-45(25-57-43)59-27-61(51)33-13-9-29(10-14-33)39(23-55)40(24-56)30-11-15-34(16-12-30)62-28-60-46-26-58-44-22-42(54)36(20-38(44)52(46)62)50-18-32-6-2-4-8-48(32)64-50/h1-22,25-28,39-40H.
What are the key properties of 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile has a molecular weight of 866.98 g/mol, XLogP of 13.42, 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-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile is sourced from PubChem (CID 69324012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).