C192H111N19O4S4 — CID 157442670
2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 157442670) has the molecular formula C192H111N19O4S4 and a molecular weight of 2876.40 g/mol. Its IUPAC name is 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine.
| Compound Name | 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine |
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| PubChem CID | 157442670 |
| Molecular Formula | C192H111N19O4S4 |
| Molecular Weight | 2876.40 g/mol |
| Exact Mass | 2873.79 |
| IUPAC Name | 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine |
| SMILES | c1ccc(-c2cc(-c3cccc4oc5c(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cccc5c34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5c(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3cccc4oc5c(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4oc5c(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cccc5c34)nc(-n3c4ccccc4c4ccccc43)n2)cc1 |
| InChI | InChI=1S/C55H31N5OS.C49H28N6OS.2C44H26N4OS/c1-3-15-32(16-4-1)48-51-49(40-23-11-12-28-46(40)62-51)57-55(56-48)43-26-13-24-41-47-42(25-14-27-45(47)61-50(41)43)54-59-52(33-17-5-2-6-18-33)58-53(60-54)34-29-30-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)44(39)31-34;1-3-15-29(16-4-1)42-45-43(33-21-9-12-28-40(33)57-45)51-48(50-42)36-24-13-22-34-41-35(23-14-27-39(41)56-44(34)36)47-52-46(30-17-5-2-6-18-30)53-49(54-47)55-37-25-10-7-19-31(37)32-20-8-11-26-38(32)55;1-4-14-27(15-5-1)34-26-35(46-43(45-34)29-18-8-3-9-19-29)30-21-13-24-36-38(30)32-22-12-23-33(41(32)49-36)44-47-39(28-16-6-2-7-17-28)42-40(48-44)31-20-10-11-25-37(31)50-42;1-4-14-27(15-5-1)34-26-35(28-16-6-2-7-17-28)46-43(45-34)32-22-13-24-36-38(32)31-21-12-23-33(41(31)49-36)44-47-39(29-18-8-3-9-19-29)42-40(48-44)30-20-10-11-25-37(30)50-42/h1-31H;1-28H;2*1-26H |
| InChIKey | BRVTVLHASXGJDK-UHFFFAOYSA-N |
| XLogP | 51.16 |
| TPSA | 289.51 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 219 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2876.40 |
| LogP ≤ 5 | 51.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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