4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine
C86H57N7OS3 — CID 157253251
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine
SMILESCc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2cccc3c2oc2ccccc23)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2ccncc2)cc(-c2cccc3c2sc2ccccc23)n1
InChIInChI=1S/C35H24N2S.C29H18N2OS.C22H15N3S/c1-23-36-32(22-33(37-23)31-17-10-16-30-29-15-8-9-18-34(29)38-35(30)31)28-20-26(24-11-4-2-5-12-24)19-27(21-28)25-13-6-3-7-14-25;1-17-30-24(22-12-6-10-20-18-8-2-4-14-26(18)32-28(20)22)16-25(31-17)23-13-7-11-21-19-9-3-5-15-27(19)33-29(21)23;1-14-24-19(15-9-11-23-12-10-15)13-20(25-14)18-7-4-6-17-16-5-2-3-8-21(16)26-22(17)18/h2-22H,1H3;2-16H,1H3;2-13H,1H3
InChIKeyAWOSMQBMBBXRSS-UHFFFAOYSA-N
MW1300.65 g/mol
LogP24.09
Rot. Bonds8
About 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine
4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine (PubChem CID 157253251) has the molecular formula C86H57N7OS3 and a molecular weight of 1300.65 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine.
Molecular Properties
| Compound Name | 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine |
|---|---|
| PubChem CID | 157253251 |
| Molecular Formula | C86H57N7OS3 |
| Molecular Weight | 1300.65 g/mol |
| Exact Mass | 1299.38 |
| IUPAC Name | 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine |
| SMILES | Cc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2cccc3c2oc2ccccc23)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2ccncc2)cc(-c2cccc3c2sc2ccccc23)n1 |
| InChI | InChI=1S/C35H24N2S.C29H18N2OS.C22H15N3S/c1-23-36-32(22-33(37-23)31-17-10-16-30-29-15-8-9-18-34(29)38-35(30)31)28-20-26(24-11-4-2-5-12-24)19-27(21-28)25-13-6-3-7-14-25;1-17-30-24(22-12-6-10-20-18-8-2-4-14-26(18)32-28(20)22)16-25(31-17)23-13-7-11-21-19-9-3-5-15-27(19)33-29(21)23;1-14-24-19(15-9-11-23-12-10-15)13-20(25-14)18-7-4-6-17-16-5-2-3-8-21(16)26-22(17)18/h2-22H,1H3;2-16H,1H3;2-13H,1H3 |
| InChIKey | AWOSMQBMBBXRSS-UHFFFAOYSA-N |
| XLogP | 24.09 |
| TPSA | 103.37 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 97 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1300.65 |
| LogP ≤ 5 | 24.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine?
The IUPAC name of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine (CID 157253251) is 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine is Cc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2cccc3c2oc2ccccc23)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2ccncc2)cc(-c2cccc3c2sc2ccccc23)n1.
What is the InChIKey of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine?
The InChIKey is AWOSMQBMBBXRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2S.C29H18N2OS.C22H15N3S/c1-23-36-32(22-33(37-23)31-17-10-16-30-29-15-8-9-18-34(29)38-35(30)31)28-20-26(24-11-4-2-5-12-24)19-27(21-28)25-13-6-3-7-14-25;1-17-30-24(22-12-6-10-20-18-8-2-4-14-26(18)32-28(20)22)16-25(31-17)23-13-7-11-21-19-9-3-5-15-27(19)33-29(21)23;1-14-24-19(15-9-11-23-12-10-15)13-20(25-14)18-7-4-6-17-16-5-2-3-8-21(16)26-22(17)18/h2-22H,1H3;2-16H,1H3;2-13H,1H3.
What are the key properties of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine?
4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine has a molecular weight of 1300.65 g/mol, XLogP of 24.09, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine is sourced from PubChem (CID 157253251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157253251 — identifiers, structure, computed properties (public domain)
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