About 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 137369117) has the molecular formula C57H30F6N4S
and a molecular weight of 916.95 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile |
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| PubChem CID | 137369117 |
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| Molecular Formula | C57H30F6N4S |
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| Molecular Weight | 916.95 g/mol |
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| Exact Mass | 916.21 |
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| IUPAC Name | 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile |
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| SMILES | N#Cc1cc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccccc2)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21 |
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| InChI | InChI=1S/C57H30F6N4S/c58-56(59,60)34-22-24-47-40(27-34)36-14-4-8-18-44(36)65(47)50-26-33(31-64)54(67-46-20-10-6-16-38(46)42-30-52-43(29-49(42)67)39-17-7-11-21-51(39)68-52)55(53(50)32-12-2-1-3-13-32)66-45-19-9-5-15-37(45)41-28-35(57(61,62)63)23-25-48(41)66/h1-30H |
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| InChIKey | KOFFGMDKYGURPA-UHFFFAOYSA-N |
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| XLogP | 16.92 |
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| TPSA | 38.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 68 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 916.95 |
| LogP ≤ 5 | 16.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 137369117) is 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccccc2)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21.
What is the InChIKey of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is KOFFGMDKYGURPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30F6N4S/c58-56(59,60)34-22-24-47-40(27-34)36-14-4-8-18-44(36)65(47)50-26-33(31-64)54(67-46-20-10-6-16-38(46)42-30-52-43(29-49(42)67)39-17-7-11-21-51(39)68-52)55(53(50)32-12-2-1-3-13-32)66-45-19-9-5-15-37(45)41-28-35(57(61,62)63)23-25-48(41)66/h1-30H.
What are the key properties of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 916.95 g/mol, XLogP of 16.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137369117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).