About N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine
N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine (PubChem CID 129130282) has the molecular formula C47H35FN2O
and a molecular weight of 662.81 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine.
Molecular Properties
| Compound Name | N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine |
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| PubChem CID | 129130282 |
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| Molecular Formula | C47H35FN2O |
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| Molecular Weight | 662.81 g/mol |
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| Exact Mass | 662.27 |
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| IUPAC Name | N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine |
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| SMILES | Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4oc5ccccc5c24)-c2ccccc2C32c3ccccc3-c3ccc(F)cc32)nc1 |
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| InChI | InChI=1S/C47H35FN2O/c1-28-17-24-42(49-27-28)50(31-21-18-29(19-22-31)46(2,3)4)40-26-39-43(45-44(40)35-13-7-10-16-41(35)51-45)34-12-6-9-15-37(34)47(39)36-14-8-5-11-32(36)33-23-20-30(48)25-38(33)47/h5-27H,1-4H3 |
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| InChIKey | BWNJLWSIXYHFII-UHFFFAOYSA-N |
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| XLogP | 12.54 |
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| TPSA | 29.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.81 |
| LogP ≤ 5 | 12.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine (CID 129130282) is N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4oc5ccccc5c24)-c2ccccc2C32c3ccccc3-c3ccc(F)cc32)nc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine?
The InChIKey is BWNJLWSIXYHFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35FN2O/c1-28-17-24-42(49-27-28)50(31-21-18-29(19-22-31)46(2,3)4)40-26-39-43(45-44(40)35-13-7-10-16-41(35)51-45)34-12-6-9-15-37(34)47(39)36-14-8-5-11-32(36)33-23-20-30(48)25-38(33)47/h5-27H,1-4H3.
What are the key properties of N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine?
N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine has a molecular weight of 662.81 g/mol, XLogP of 12.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-(2-fluorospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl)-5-methylpyridin-2-amine is sourced from PubChem (CID 129130282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).