About 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 142508545) has the molecular formula C83H49F3N8
and a molecular weight of 1215.36 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.
Molecular Properties
| Compound Name | 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile |
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| PubChem CID | 142508545 |
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| Molecular Formula | C83H49F3N8 |
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| Molecular Weight | 1215.36 g/mol |
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| Exact Mass | 1214.40 |
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| IUPAC Name | 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile |
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| SMILES | N#Cc1cc(-c2ccc(-n3c4ccc(-c5cccnc5-c5ccccc5)cc4c4cc(-c5cccnc5-c5ccccc5)ccc43)c(C#N)c2-n2c3ccc(-c4cccnc4-c4ccccc4)cc3c3cc(-c4cccnc4-c4ccccc4)ccc32)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C83H49F3N8/c84-83(85,86)62-44-52(50-87)43-61(45-62)67-33-38-77(93-73-34-29-57(63-25-13-39-89-78(63)53-17-5-1-6-18-53)46-68(73)69-47-58(30-35-74(69)93)64-26-14-40-90-79(64)54-19-7-2-8-20-54)72(51-88)82(67)94-75-36-31-59(65-27-15-41-91-80(65)55-21-9-3-10-22-55)48-70(75)71-49-60(32-37-76(71)94)66-28-16-42-92-81(66)56-23-11-4-12-24-56/h1-49H |
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| InChIKey | CIZKRKGSWONGKP-UHFFFAOYSA-N |
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| XLogP | 21.23 |
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| TPSA | 109.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 94 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1215.36 |
| LogP ≤ 5 | 21.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 142508545) is 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2ccc(-n3c4ccc(-c5cccnc5-c5ccccc5)cc4c4cc(-c5cccnc5-c5ccccc5)ccc43)c(C#N)c2-n2c3ccc(-c4cccnc4-c4ccccc4)cc3c3cc(-c4cccnc4-c4ccccc4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is CIZKRKGSWONGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H49F3N8/c84-83(85,86)62-44-52(50-87)43-61(45-62)67-33-38-77(93-73-34-29-57(63-25-13-39-89-78(63)53-17-5-1-6-18-53)46-68(73)69-47-58(30-35-74(69)93)64-26-14-40-90-79(64)54-19-7-2-8-20-54)72(51-88)82(67)94-75-36-31-59(65-27-15-41-91-80(65)55-21-9-3-10-22-55)48-70(75)71-49-60(32-37-76(71)94)66-28-16-42-92-81(66)56-23-11-4-12-24-56/h1-49H.
What are the key properties of 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1215.36 g/mol, XLogP of 21.23, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 142508545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).