About 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile
4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 155470548) has the molecular formula C47H29N5O
and a molecular weight of 679.78 g/mol. Its IUPAC name is 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile |
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| PubChem CID | 155470548 |
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| Molecular Formula | C47H29N5O |
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| Molecular Weight | 679.78 g/mol |
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| Exact Mass | 679.24 |
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| IUPAC Name | 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile |
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| SMILES | N#Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)ncc3-c3cc(-c4nnc(-c5ccc(-c6ccccc6)cc5)o4)c4ccccc4c3)c2)cc1 |
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| InChI | InChI=1S/C47H29N5O/c48-29-31-18-20-34(21-19-31)37-15-9-16-39(26-37)44-43(30-49-45(50-44)35-12-5-2-6-13-35)40-27-38-14-7-8-17-41(38)42(28-40)47-52-51-46(53-47)36-24-22-33(23-25-36)32-10-3-1-4-11-32/h1-28,30H |
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| InChIKey | GXTQTXVVMHYETO-UHFFFAOYSA-N |
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| XLogP | 11.55 |
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| TPSA | 88.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 679.78 |
| LogP ≤ 5 | 11.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile (CID 155470548) is 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)ncc3-c3cc(-c4nnc(-c5ccc(-c6ccccc6)cc5)o4)c4ccccc4c3)c2)cc1.
What is the InChIKey of 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is GXTQTXVVMHYETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5O/c48-29-31-18-20-34(21-19-31)37-15-9-16-39(26-37)44-43(30-49-45(50-44)35-12-5-2-6-13-35)40-27-38-14-7-8-17-41(38)42(28-40)47-52-51-46(53-47)36-24-22-33(23-25-36)32-10-3-1-4-11-32/h1-28,30H.
What are the key properties of 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile?
4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 679.78 g/mol, XLogP of 11.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-phenyl-5-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]pyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 155470548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).