C192H120N16S4 — CID 164956624
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 164956624) has the molecular formula C192H120N16S4 and a molecular weight of 2779.45 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole.
| Compound Name | 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole |
|---|---|
| PubChem CID | 164956624 |
| Molecular Formula | C192H120N16S4 |
| Molecular Weight | 2779.45 g/mol |
| Exact Mass | 2776.88 |
| IUPAC Name | 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole |
| SMILES | c1ccc(-c2cccc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)ccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc3-c3ccccc3-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3-c3ccccc3)n2)cc1 |
| InChI | InChI=1S/2C51H32N4S.2C45H28N4S/c1-4-15-33(16-5-1)36-21-14-22-37(31-36)44-32-38(27-28-43(44)51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35)55-45-25-12-10-23-39(45)41-29-30-42-40-24-11-13-26-46(40)56-48(42)47(41)55;1-4-16-33(17-5-1)37-22-10-11-23-38(37)44-32-36(28-29-43(44)51-53-49(34-18-6-2-7-19-34)52-50(54-51)35-20-8-3-9-21-35)55-45-26-14-12-24-39(45)41-30-31-42-40-25-13-15-27-46(40)56-48(42)47(41)55;1-4-15-29(16-5-1)40-36(45-47-43(30-17-6-2-7-18-30)46-44(48-45)31-19-8-3-9-20-31)23-14-25-38(40)49-37-24-12-10-21-32(37)34-27-28-35-33-22-11-13-26-39(33)50-42(35)41(34)49;1-4-14-29(15-5-1)33-25-24-32(45-47-43(30-16-6-2-7-17-30)46-44(48-45)31-18-8-3-9-19-31)28-39(33)49-38-22-12-10-20-34(38)36-26-27-37-35-21-11-13-23-40(35)50-42(37)41(36)49/h2*1-32H;2*1-28H |
| InChIKey | BGLATHRTCJZPRX-UHFFFAOYSA-N |
| XLogP | 51.35 |
| TPSA | 174.40 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 212 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2779.45 |
| LogP ≤ 5 | 51.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |