About 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole
3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole (PubChem CID 144597267) has the molecular formula C58H34F2N4S2
and a molecular weight of 889.07 g/mol. Its IUPAC name is 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole.
Molecular Properties
| Compound Name | 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole |
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| PubChem CID | 144597267 |
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| Molecular Formula | C58H34F2N4S2 |
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| Molecular Weight | 889.07 g/mol |
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| Exact Mass | 888.22 |
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| IUPAC Name | 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole |
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| SMILES | Fc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccc(F)cc7c6c5)nc(N5c6ccccc6C6C=C(c7ccc8c(c7)c7ccccc7n8-c7ccccc7)C=CC65)n4)cc3c2c1 |
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| InChI | InChI=1S/C58H34F2N4S2/c59-37-18-24-56-46(30-37)44-28-35(16-22-54(44)65-56)48-32-49(36-17-23-55-45(29-36)47-31-38(60)19-25-57(47)66-55)62-58(61-48)64-51-13-7-5-11-41(51)43-27-34(15-21-53(43)64)33-14-20-52-42(26-33)40-10-4-6-12-50(40)63(52)39-8-2-1-3-9-39/h1-32,43,53H |
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| InChIKey | RPHGFSSZEULJQY-UHFFFAOYSA-N |
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| XLogP | 16.18 |
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| TPSA | 33.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 889.07 |
| LogP ≤ 5 | 16.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole (CID 144597267) is 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole is Fc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccc(F)cc7c6c5)nc(N5c6ccccc6C6C=C(c7ccc8c(c7)c7ccccc7n8-c7ccccc7)C=CC65)n4)cc3c2c1.
What is the InChIKey of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole?
The InChIKey is RPHGFSSZEULJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34F2N4S2/c59-37-18-24-56-46(30-37)44-28-35(16-22-54(44)65-56)48-32-49(36-17-23-55-45(29-36)47-31-38(60)19-25-57(47)66-55)62-58(61-48)64-51-13-7-5-11-41(51)43-27-34(15-21-53(43)64)33-14-20-52-42(26-33)40-10-4-6-12-50(40)63(52)39-8-2-1-3-9-39/h1-32,43,53H.
What are the key properties of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole?
3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole has a molecular weight of 889.07 g/mol, XLogP of 16.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 144597267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).