About 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole (PubChem CID 118020146) has the molecular formula C64H39N3OS
and a molecular weight of 898.10 g/mol. Its IUPAC name is 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole.
Molecular Properties
| Compound Name | 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole |
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| PubChem CID | 118020146 |
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| Molecular Formula | C64H39N3OS |
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| Molecular Weight | 898.10 g/mol |
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| Exact Mass | 897.28 |
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| IUPAC Name | 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole |
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| SMILES | c1ccc(-c2cc(-c3cccc4c3sc3c(-c5ccc6c(c5)c5cc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)ccc5n6-c5ccccc5)cccc34)nc(-c3ccccc3)n2)cc1 |
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| InChI | InChI=1S/C64H39N3OS/c1-4-15-42(16-5-1)56-39-57(66-64(65-56)43-17-6-2-7-18-43)53-27-14-26-52-51-25-13-23-48(62(51)69-63(52)53)45-34-36-59-55(38-45)54-37-44(33-35-58(54)67(59)46-19-8-3-9-20-46)40-29-31-41(32-30-40)47-22-12-24-50-49-21-10-11-28-60(49)68-61(47)50/h1-39H |
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| InChIKey | NEUINVNQCUOIKE-UHFFFAOYSA-N |
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| XLogP | 17.84 |
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| TPSA | 43.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 69 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 898.10 |
| LogP ≤ 5 | 17.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole?
The IUPAC name of 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole (CID 118020146) is 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole?
The canonical SMILES for 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole is c1ccc(-c2cc(-c3cccc4c3sc3c(-c5ccc6c(c5)c5cc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)ccc5n6-c5ccccc5)cccc34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole?
The InChIKey is NEUINVNQCUOIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N3OS/c1-4-15-42(16-5-1)56-39-57(66-64(65-56)43-17-6-2-7-18-43)53-27-14-26-52-51-25-13-23-48(62(51)69-63(52)53)45-34-36-59-55(38-45)54-37-44(33-35-58(54)67(59)46-19-8-3-9-20-46)40-29-31-41(32-30-40)47-22-12-24-50-49-21-10-11-28-60(49)68-61(47)50/h1-39H.
What are the key properties of 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole?
3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole has a molecular weight of 898.10 g/mol, XLogP of 17.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 118020146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).