About 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 157458555) has the molecular formula C142H86N8O3S3
and a molecular weight of 2048.50 g/mol. Its IUPAC name is 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.
Molecular Properties
| Compound Name | 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine |
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| PubChem CID | 157458555 |
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| Molecular Formula | C142H86N8O3S3 |
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| Molecular Weight | 2048.50 g/mol |
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| Exact Mass | 2046.60 |
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| IUPAC Name | 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine |
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| SMILES | c1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)n2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)n3)c2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)n2)cc1 |
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| InChI | InChI=1S/C52H32N2OS.2C45H27N3OS/c1-4-15-33(16-5-1)36-29-37(34-17-6-2-7-18-34)31-38(30-36)52-53-45(35-19-8-3-9-20-35)32-46(54-52)43-28-27-40(49-44-22-10-12-25-47(44)55-50(43)49)42-24-14-23-41-39-21-11-13-26-48(39)56-51(41)42;1-2-11-30(12-3-1)45-47-38(29-22-20-28(21-23-29)37-17-8-9-26-46-37)27-39(48-45)35-25-24-32(42-36-14-4-6-18-40(36)49-43(35)42)34-16-10-15-33-31-13-5-7-19-41(31)50-44(33)34;1-2-11-28(12-3-1)38-27-39(30-22-20-29(21-23-30)37-17-8-9-26-46-37)48-45(47-38)36-25-24-32(42-35-14-4-6-18-40(35)49-43(36)42)34-16-10-15-33-31-13-5-7-19-41(31)50-44(33)34/h1-32H;2*1-27H |
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| InChIKey | BTQNITSNBAHDPM-UHFFFAOYSA-N |
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| XLogP | 39.69 |
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| TPSA | 142.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 156 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 2048.50 |
| LogP ≤ 5 | 39.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Analyze 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (CID 157458555) is 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)n2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)n3)c2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is BTQNITSNBAHDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2OS.2C45H27N3OS/c1-4-15-33(16-5-1)36-29-37(34-17-6-2-7-18-34)31-38(30-36)52-53-45(35-19-8-3-9-20-35)32-46(54-52)43-28-27-40(49-44-22-10-12-25-47(44)55-50(43)49)42-24-14-23-41-39-21-11-13-26-48(39)56-51(41)42;1-2-11-30(12-3-1)45-47-38(29-22-20-28(21-23-29)37-17-8-9-26-46-37)27-39(48-45)35-25-24-32(42-36-14-4-6-18-40(36)49-43(35)42)34-16-10-15-33-31-13-5-7-19-41(31)50-44(33)34;1-2-11-28(12-3-1)38-27-39(30-22-20-29(21-23-30)37-17-8-9-26-46-37)48-45(47-38)36-25-24-32(42-35-14-4-6-18-40(35)49-43(36)42)34-16-10-15-33-31-13-5-7-19-41(31)50-44(33)34/h1-32H;2*1-27H.
What are the key properties of 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 2048.50 g/mol, XLogP of 39.69, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;2-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 157458555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).