About 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile (PubChem CID 137381816) has the molecular formula C61H35F3N6
and a molecular weight of 908.99 g/mol. Its IUPAC name is 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile |
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| PubChem CID | 137381816 |
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| Molecular Formula | C61H35F3N6 |
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| Molecular Weight | 908.99 g/mol |
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| Exact Mass | 908.29 |
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| IUPAC Name | 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile |
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| SMILES | N#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(-c4ccnc(-c5ccccc5)c4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4ccnc(-c5ccccc5)c4)cc32)c1 |
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| InChI | InChI=1S/C61H35F3N6/c62-61(63,64)51-19-11-16-44(36-65)60(51)45-34-58(69-54-20-9-7-17-46(54)48-24-22-40(32-56(48)69)42-26-28-67-52(30-42)38-12-3-1-4-13-38)50(37-66)59(35-45)70-55-21-10-8-18-47(55)49-25-23-41(33-57(49)70)43-27-29-68-53(31-43)39-14-5-2-6-15-39/h1-35H |
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| InChIKey | MBRXYGXZSXQKLO-UHFFFAOYSA-N |
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| XLogP | 15.77 |
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| TPSA | 83.22 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 | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 908.99 |
| LogP ≤ 5 | 15.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile (CID 137381816) is 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile is N#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(-c4ccnc(-c5ccccc5)c4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4ccnc(-c5ccccc5)c4)cc32)c1.
What is the InChIKey of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile?
The InChIKey is MBRXYGXZSXQKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35F3N6/c62-61(63,64)51-19-11-16-44(36-65)60(51)45-34-58(69-54-20-9-7-17-46(54)48-24-22-40(32-56(48)69)42-26-28-67-52(30-42)38-12-3-1-4-13-38)50(37-66)59(35-45)70-55-21-10-8-18-47(55)49-25-23-41(33-57(49)70)43-27-29-68-53(31-43)39-14-5-2-6-15-39/h1-35H.
What are the key properties of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile?
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile has a molecular weight of 908.99 g/mol, XLogP of 15.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenyl-4-pyridinyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137381816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).