C196H120N20O4S4 — CID 158774248
N-[1-benzothiophen-2-yl-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]methylidene]benzenecarboximidamide;2-dibenzofuran-3-yl-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158774248) has the molecular formula C196H120N20O4S4 and a molecular weight of 2947.52 g/mol. Its IUPAC name is N-[1-benzothiophen-2-yl-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]methylidene]benzenecarboximidamide;2-dibenzofuran-3-yl-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
| Compound Name | N-[1-benzothiophen-2-yl-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]methylidene]benzenecarboximidamide;2-dibenzofuran-3-yl-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine |
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| PubChem CID | 158774248 |
| Molecular Formula | C196H120N20O4S4 |
| Molecular Weight | 2947.52 g/mol |
| Exact Mass | 2944.87 |
| IUPAC Name | N-[1-benzothiophen-2-yl-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]methylidene]benzenecarboximidamide;2-dibenzofuran-3-yl-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine |
| SMILES | [H]/N=C(/N=C(/c1cccc(-c2cccc3c2oc2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c1)c1cc2ccccc2s1)c1ccccc1.c1ccc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cc(-c5cccc(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)c5)ccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5cccc(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)c5)c34)n2)cc1 |
| InChI | InChI=1S/2C49H29N5OS.C49H31N5OS.C27H17N3O.C22H14N2S/c1-4-15-30(16-5-1)46-50-42(45-43(51-46)36-23-10-11-28-40(36)56-45)34-22-12-21-33(29-34)35-24-14-27-39-41(35)37-25-13-26-38(44(37)55-39)49-53-47(31-17-6-2-7-18-31)52-48(54-49)32-19-8-3-9-20-32;1-4-14-30(15-5-1)46-50-42(45-43(51-46)38-22-10-11-25-41(38)56-45)35-21-12-20-33(28-35)34-26-27-36-37-23-13-24-39(44(37)55-40(36)29-34)49-53-47(31-16-6-2-7-17-31)52-48(54-49)32-18-8-3-9-19-32;50-46(31-14-4-1-5-15-31)51-44(43-30-35-20-10-11-25-42(35)56-43)36-22-12-21-34(28-36)38-23-13-24-40-39-27-26-37(29-41(39)55-45(38)40)49-53-47(32-16-6-2-7-17-32)52-48(54-49)33-18-8-3-9-19-33;1-3-9-18(10-4-1)25-28-26(19-11-5-2-6-12-19)30-27(29-25)20-15-16-22-21-13-7-8-14-23(21)31-24(22)17-20;1-3-9-15(10-4-1)19-21-20(17-13-7-8-14-18(17)25-21)24-22(23-19)16-11-5-2-6-12-16/h2*1-29H;1-30,50H;1-17H;1-14H/b;;50-46+,51-44-;; |
| InChIKey | IQGSQMZYOWPPER-HPSHDHKMSA-N |
| XLogP | 51.33 |
| TPSA | 320.79 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 224 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2947.52 |
| LogP ≤ 5 | 51.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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