About 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 142466005) has the molecular formula C82H50F3N7
and a molecular weight of 1190.35 g/mol. Its IUPAC name is 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile |
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| PubChem CID | 142466005 |
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| Molecular Formula | C82H50F3N7 |
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| Molecular Weight | 1190.35 g/mol |
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| Exact Mass | 1189.41 |
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| IUPAC Name | 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile |
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| SMILES | N#Cc1cccc(-c2cc(-n3c4ccc(-c5cccc(-c6ccccc6)n5)cc4c4cc(-c5cccc(-c6ccccc6)n5)ccc43)c(C(F)(F)F)cc2-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c1 |
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| InChI | InChI=1S/C82H50F3N7/c83-82(84,85)67-50-80(91-76-40-36-58(72-32-14-28-68(87-72)53-19-5-1-6-20-53)45-63(76)64-46-59(37-41-77(64)91)73-33-15-29-69(88-73)54-21-7-2-8-22-54)62(57-27-13-18-52(44-57)51-86)49-81(67)92-78-42-38-60(74-34-16-30-70(89-74)55-23-9-3-10-24-55)47-65(78)66-48-61(39-43-79(66)92)75-35-17-31-71(90-75)56-25-11-4-12-26-56/h1-50H |
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| InChIKey | PEQBEOHUTTVGRL-UHFFFAOYSA-N |
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| XLogP | 21.35 |
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| TPSA | 85.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 92 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1190.35 |
| LogP ≤ 5 | 21.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (CID 142466005) is 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccc(-c5cccc(-c6ccccc6)n5)cc4c4cc(-c5cccc(-c6ccccc6)n5)ccc43)c(C(F)(F)F)cc2-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c1.
What is the InChIKey of 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is PEQBEOHUTTVGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50F3N7/c83-82(84,85)67-50-80(91-76-40-36-58(72-32-14-28-68(87-72)53-19-5-1-6-20-53)45-63(76)64-46-59(37-41-77(64)91)73-33-15-29-69(88-73)54-21-7-2-8-22-54)62(57-27-13-18-52(44-57)51-86)49-81(67)92-78-42-38-60(74-34-16-30-70(89-74)55-23-9-3-10-24-55)47-65(78)66-48-61(39-43-79(66)92)75-35-17-31-71(90-75)56-25-11-4-12-26-56/h1-50H.
What are the key properties of 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1190.35 g/mol, XLogP of 21.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 142466005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).