About 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine (PubChem CID 89060244) has the molecular formula C55H44N2
and a molecular weight of 732.97 g/mol. Its IUPAC name is 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine.
Molecular Properties
| Compound Name | 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine |
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| PubChem CID | 89060244 |
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| Molecular Formula | C55H44N2 |
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| Molecular Weight | 732.97 g/mol |
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| Exact Mass | 732.35 |
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| IUPAC Name | 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine |
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| SMILES | C=C(C)c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)ccc5ccc2c3c54)cc1 |
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| InChI | InChI=1S/C55H44N2/c1-36(2)37-14-24-45(25-15-37)56(47-26-16-38-10-6-8-12-42(38)34-47)51-32-20-40-19-31-50-52(33-21-41-18-30-49(51)53(40)54(41)50)57(46-28-22-44(23-29-46)55(3,4)5)48-27-17-39-11-7-9-13-43(39)35-48/h6-35H,1H2,2-5H3 |
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| InChIKey | GTMDLIBSZDQMBU-UHFFFAOYSA-N |
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| XLogP | 16.16 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 732.97 |
| LogP ≤ 5 | 16.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine (CID 89060244) is 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine is C=C(C)c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
The InChIKey is GTMDLIBSZDQMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2/c1-36(2)37-14-24-45(25-15-37)56(47-26-16-38-10-6-8-12-42(38)34-47)51-32-20-40-19-31-50-52(33-21-41-18-30-49(51)53(40)54(41)50)57(46-28-22-44(23-29-46)55(3,4)5)48-27-17-39-11-7-9-13-43(39)35-48/h6-35H,1H2,2-5H3.
What are the key properties of 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine has a molecular weight of 732.97 g/mol, XLogP of 16.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 89060244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).