About 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile
2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386669) has the molecular formula C82H50F3N7
and a molecular weight of 1190.35 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile.
Molecular Properties
| Compound Name | 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile |
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| PubChem CID | 137386669 |
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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 | 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile |
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| SMILES | N#Cc1c(-n2c3ccc(-c4cccnc4-c4ccccc4)cc3c3cc(-c4cccnc4-c4ccccc4)ccc32)ccc(-c2ccccc2C(F)(F)F)c1-n1c2ccc(-c3cccnc3-c3ccccc3)cc2c2cc(-c3cccnc3-c3ccccc3)ccc21 |
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| InChI | InChI=1S/C82H50F3N7/c83-82(84,85)71-32-14-13-27-64(71)65-37-42-76(91-72-38-33-56(60-28-15-43-87-77(60)52-19-5-1-6-20-52)47-66(72)67-48-57(34-39-73(67)91)61-29-16-44-88-78(61)53-21-7-2-8-22-53)70(51-86)81(65)92-74-40-35-58(62-30-17-45-89-79(62)54-23-9-3-10-24-54)49-68(74)69-50-59(36-41-75(69)92)63-31-18-46-90-80(63)55-25-11-4-12-26-55/h1-50H |
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| InChIKey | XJWDEMZBPHJLKR-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 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386669) is 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1c(-n2c3ccc(-c4cccnc4-c4ccccc4)cc3c3cc(-c4cccnc4-c4ccccc4)ccc32)ccc(-c2ccccc2C(F)(F)F)c1-n1c2ccc(-c3cccnc3-c3ccccc3)cc2c2cc(-c3cccnc3-c3ccccc3)ccc21.
What is the InChIKey of 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is XJWDEMZBPHJLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50F3N7/c83-82(84,85)71-32-14-13-27-64(71)65-37-42-76(91-72-38-33-56(60-28-15-43-87-77(60)52-19-5-1-6-20-52)47-66(72)67-48-57(34-39-73(67)91)61-29-16-44-88-78(61)53-21-7-2-8-22-53)70(51-86)81(65)92-74-40-35-58(62-30-17-45-89-79(62)54-23-9-3-10-24-54)49-68(74)69-50-59(36-41-75(69)92)63-31-18-46-90-80(63)55-25-11-4-12-26-55/h1-50H.
What are the key properties of 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(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 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).