About 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole
7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole (PubChem CID 126592601) has the molecular formula C54H35N3OS
and a molecular weight of 773.96 g/mol. Its IUPAC name is 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole.
Molecular Properties
| Compound Name | 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole |
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| PubChem CID | 126592601 |
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| Molecular Formula | C54H35N3OS |
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| Molecular Weight | 773.96 g/mol |
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| Exact Mass | 773.25 |
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| IUPAC Name | 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole |
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| SMILES | CC1c2c(c3cc4c(cc3n2-c2nccc(-c3cccc5c3sc3ccccc35)n2)oc2ccccc24)C=CC1C1(c2ccccc2)c2ccccc2-c2ccccc21 |
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| InChI | InChI=1S/C54H35N3OS/c1-32-43(54(33-14-3-2-4-15-33)44-22-9-5-16-34(44)35-17-6-10-23-45(35)54)27-26-38-41-30-42-36-18-7-11-24-48(36)58-49(42)31-47(41)57(51(32)38)53-55-29-28-46(56-53)40-21-13-20-39-37-19-8-12-25-50(37)59-52(39)40/h2-32,43H,1H3 |
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| InChIKey | MQYMZVHSVYPPKE-UHFFFAOYSA-N |
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| XLogP | 14.12 |
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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 | 4 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 773.96 |
| LogP ≤ 5 | 14.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole (CID 126592601) is 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole is CC1c2c(c3cc4c(cc3n2-c2nccc(-c3cccc5c3sc3ccccc35)n2)oc2ccccc24)C=CC1C1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole?
The InChIKey is MQYMZVHSVYPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3OS/c1-32-43(54(33-14-3-2-4-15-33)44-22-9-5-16-34(44)35-17-6-10-23-45(35)54)27-26-38-41-30-42-36-18-7-11-24-48(36)58-49(42)31-47(41)57(51(32)38)53-55-29-28-46(56-53)40-21-13-20-39-37-19-8-12-25-50(37)59-52(39)40/h2-32,43H,1H3.
What are the key properties of 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole?
7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole has a molecular weight of 773.96 g/mol, XLogP of 14.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-8-methyl-9-(9-phenylfluoren-9-yl)-8,9-dihydro-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 126592601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).