About 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile
3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139526338) has the molecular formula C50H26F3N3O2
and a molecular weight of 757.77 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile.
Molecular Properties
| Compound Name | 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile |
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| PubChem CID | 139526338 |
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| Molecular Formula | C50H26F3N3O2 |
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| Molecular Weight | 757.77 g/mol |
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| Exact Mass | 757.20 |
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| IUPAC Name | 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile |
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| SMILES | N#Cc1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1 |
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| InChI | InChI=1S/C50H26F3N3O2/c51-50(52,53)29-18-22-40(55-38-13-5-1-11-35(38)46-41(55)23-20-33-31-9-3-7-15-44(31)57-48(33)46)37(26-29)30-19-17-28(27-54)25-43(30)56-39-14-6-2-12-36(39)47-42(56)24-21-34-32-10-4-8-16-45(32)58-49(34)47/h1-26H |
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| InChIKey | WXKDEBMWZVNLRL-UHFFFAOYSA-N |
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| XLogP | 14.24 |
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| TPSA | 59.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 757.77 |
| LogP ≤ 5 | 14.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile (CID 139526338) is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.
What is the InChIKey of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is WXKDEBMWZVNLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F3N3O2/c51-50(52,53)29-18-22-40(55-38-13-5-1-11-35(38)46-41(55)23-20-33-31-9-3-7-15-44(31)57-48(33)46)37(26-29)30-19-17-28(27-54)25-43(30)56-39-14-6-2-12-36(39)47-42(56)24-21-34-32-10-4-8-16-45(32)58-49(34)47/h1-26H.
What are the key properties of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 757.77 g/mol, XLogP of 14.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139526338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).