About 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 137368728) has the molecular formula C68H38F6N6O2
and a molecular weight of 1085.08 g/mol. Its IUPAC name is 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile |
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| PubChem CID | 137368728 |
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| Molecular Formula | C68H38F6N6O2 |
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| Molecular Weight | 1085.08 g/mol |
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| Exact Mass | 1084.30 |
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| IUPAC Name | 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile |
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| SMILES | N#Cc1c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)nc(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21 |
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| InChI | InChI=1S/C68H38F6N6O2/c69-67(70,71)42-29-31-53-48(37-42)46-19-7-9-21-51(46)79(53)65-50(39-75)63(40-27-33-61-57(35-40)77(44-15-3-1-4-16-44)55-23-11-13-25-59(55)81-61)66(80-52-22-10-8-20-47(52)49-38-43(68(72,73)74)30-32-54(49)80)76-64(65)41-28-34-62-58(36-41)78(45-17-5-2-6-18-45)56-24-12-14-26-60(56)82-62/h1-38H |
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| InChIKey | JAQDLMVOFXCKKD-UHFFFAOYSA-N |
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| XLogP | 19.67 |
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| TPSA | 71.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 82 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1085.08 |
| LogP ≤ 5 | 19.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 137368728) is 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is N#Cc1c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)nc(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is JAQDLMVOFXCKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38F6N6O2/c69-67(70,71)42-29-31-53-48(37-42)46-19-7-9-21-51(46)79(53)65-50(39-75)63(40-27-33-61-57(35-40)77(44-15-3-1-4-16-44)55-23-11-13-25-59(55)81-61)66(80-52-22-10-8-20-47(52)49-38-43(68(72,73)74)30-32-54(49)80)76-64(65)41-28-34-62-58(36-41)78(45-17-5-2-6-18-45)56-24-12-14-26-60(56)82-62/h1-38H.
What are the key properties of 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 1085.08 g/mol, XLogP of 19.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(10-phenylphenoxazin-2-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 137368728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).