About 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137382231) 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-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
Molecular Properties
| Compound Name | 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile |
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| PubChem CID | 137382231 |
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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-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile |
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| SMILES | N#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccc(-c4cccnc4-c4ccccc4)cc3c3cc(-c4cccnc4-c4ccccc4)ccc32)c(C#N)c1-n1c2ccc(-c3cccnc3-c3ccccc3)cc2c2cc(-c3cccnc3-c3ccccc3)ccc21 |
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| InChI | InChI=1S/C83H49F3N8/c84-83(85,86)71-31-13-26-60(50-87)77(71)65-36-41-76(93-72-37-32-56(61-27-14-42-89-78(61)52-18-5-1-6-19-52)46-66(72)67-47-57(33-38-73(67)93)62-28-15-43-90-79(62)53-20-7-2-8-21-53)70(51-88)82(65)94-74-39-34-58(63-29-16-44-91-80(63)54-22-9-3-10-23-54)48-68(74)69-49-59(35-40-75(69)94)64-30-17-45-92-81(64)55-24-11-4-12-25-55/h1-49H |
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| InChIKey | XWAVDTUPMDGDMG-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-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137382231) is 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccc(-c4cccnc4-c4ccccc4)cc3c3cc(-c4cccnc4-c4ccccc4)ccc32)c(C#N)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-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is XWAVDTUPMDGDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H49F3N8/c84-83(85,86)71-31-13-26-60(50-87)77(71)65-36-41-76(93-72-37-32-56(61-27-14-42-89-78(61)52-18-5-1-6-19-52)46-66(72)67-47-57(33-38-73(67)93)62-28-15-43-90-79(62)53-20-7-2-8-21-53)70(51-88)82(65)94-74-39-34-58(63-29-16-44-91-80(63)54-22-9-3-10-23-54)48-68(74)69-49-59(35-40-75(69)94)64-30-17-45-92-81(64)55-24-11-4-12-25-55/h1-49H.
What are the key properties of 2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(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-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137382231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).