About 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine (PubChem CID 88598874) has the molecular formula C54H33F3N2O2
and a molecular weight of 798.86 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine.
Molecular Properties
| Compound Name | 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine |
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| PubChem CID | 88598874 |
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| Molecular Formula | C54H33F3N2O2 |
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| Molecular Weight | 798.86 g/mol |
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| Exact Mass | 798.25 |
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| IUPAC Name | 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine |
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| SMILES | Cc1ccc(N(c2ccc3ccc4c(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1 |
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| InChI | InChI=1S/C54H33F3N2O2/c1-32-16-24-36(25-17-32)58(46-12-6-10-40-38-8-2-4-14-48(38)60-52(40)46)44-30-20-33-19-29-43-45(31-21-34-18-28-42(44)50(33)51(34)43)59(37-26-22-35(23-27-37)54(55,56)57)47-13-7-11-41-39-9-3-5-15-49(39)61-53(41)47/h2-31H,1H3 |
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| InChIKey | ANYGJAKBCPPTAS-UHFFFAOYSA-N |
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| XLogP | 16.65 |
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| TPSA | 32.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 798.86 |
| LogP ≤ 5 | 16.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine (CID 88598874) is 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine is Cc1ccc(N(c2ccc3ccc4c(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
The InChIKey is ANYGJAKBCPPTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33F3N2O2/c1-32-16-24-36(25-17-32)58(46-12-6-10-40-38-8-2-4-14-48(38)60-52(40)46)44-30-20-33-19-29-43-45(31-21-34-18-28-42(44)50(33)51(34)43)59(37-26-22-35(23-27-37)54(55,56)57)47-13-7-11-41-39-9-3-5-15-49(39)61-53(41)47/h2-31H,1H3.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine has a molecular weight of 798.86 g/mol, XLogP of 16.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 88598874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).