C186H106F12N18S4 — CID 159324327
9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(trifluoromethyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole (PubChem CID 159324327) has the molecular formula C186H106F12N18S4 and a molecular weight of 2949.26 g/mol. Its IUPAC name is 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(trifluoromethyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole.
| Compound Name | 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(trifluoromethyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole |
|---|---|
| PubChem CID | 159324327 |
| Molecular Formula | C186H106F12N18S4 |
| Molecular Weight | 2949.26 g/mol |
| Exact Mass | 2946.75 |
| IUPAC Name | 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(trifluoromethyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole |
| SMILES | FC(F)(F)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc3sc4ccccc4c23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.FC(F)(F)c1ccc2c3ccc(C(F)(F)F)cc3n(-c3ccc(-c4cccc5sc6ccccc6c45)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.FC(F)(F)c1ccc2c3ccccc3n(-c3ccc(-c4cccc5sc6ccccc6c45)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cccc3sc4ccccc4c23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1 |
| InChI | InChI=1S/C47H26F6N4S.C47H26N6S.2C46H27F3N4S/c48-46(49,50)30-19-21-33-34-22-20-31(47(51,52)53)26-39(34)57(38(33)25-30)37-23-18-29(32-15-9-17-41-42(32)35-14-7-8-16-40(35)58-41)24-36(37)45-55-43(27-10-3-1-4-11-27)54-44(56-45)28-12-5-2-6-13-28;1-49-33-21-24-40-37(27-33)36-25-29(28-48)19-22-39(36)53(40)41-23-20-32(34-16-10-18-43-44(34)35-15-8-9-17-42(35)54-43)26-38(41)47-51-45(30-11-4-2-5-12-30)50-46(52-47)31-13-6-3-7-14-31;47-46(48,49)31-23-24-34-33-16-7-9-19-37(33)53(39(34)27-31)38-25-22-30(32-18-11-21-41-42(32)35-17-8-10-20-40(35)54-41)26-36(38)45-51-43(28-12-3-1-4-13-28)50-44(52-45)29-14-5-2-6-15-29;47-46(48,49)31-23-25-38-35(27-31)33-16-7-9-19-37(33)53(38)39-24-22-30(32-18-11-21-41-42(32)34-17-8-10-20-40(34)54-41)26-36(39)45-51-43(28-12-3-1-4-13-28)50-44(52-45)29-14-5-2-6-15-29/h1-26H;2-27H;2*1-27H |
| InChIKey | LEDXPMAVPBOHFW-UHFFFAOYSA-N |
| XLogP | 52.52 |
| TPSA | 202.55 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 220 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2949.26 |
| LogP ≤ 5 | 52.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|