C298H174N22S12 — CID 159559181
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 159559181) has the molecular formula C298H174N22S12 and a molecular weight of 4447.63 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.
| Compound Name | 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile |
|---|---|
| PubChem CID | 159559181 |
| Molecular Formula | C298H174N22S12 |
| Molecular Weight | 4447.63 g/mol |
| Exact Mass | 4443.09 |
| IUPAC Name | 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile |
| SMILES | N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)c1.N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)c1.N#Cc1ccccc1-c1nc(-c2ccccc2)nc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3ccc4sc5ccccc5c4c3)c2)n1.N#Cc1ccccc1-c1nc(-c2ccccc2)nc(-c2cc(-c3cccc4c3sc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2)n1.c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6ccc7sc8ccccc8c7c6)cc(-c6ccc7sc8ccccc8c7c6)c5)n4)c3)cc2)cc1.c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6cccc7c6sc6ccccc67)cc(-c6cccc7c6sc6ccccc67)c5)n4)c3)cc2)cc1 |
| InChI | InChI=1S/2C57H35N3S2.4C46H26N4S2/c1-3-14-36(15-4-1)37-28-30-38(31-29-37)40-18-11-19-41(32-40)56-58-55(39-16-5-2-6-17-39)59-57(60-56)44-34-42(45-22-12-24-49-47-20-7-9-26-51(47)61-53(45)49)33-43(35-44)46-23-13-25-50-48-21-8-10-27-52(48)62-54(46)50;1-3-12-36(13-4-1)37-22-24-38(25-23-37)40-16-11-17-43(30-40)56-58-55(39-14-5-2-6-15-39)59-57(60-56)46-32-44(41-26-28-53-49(34-41)47-18-7-9-20-51(47)61-53)31-45(33-46)42-27-29-54-50(35-42)48-19-8-10-21-52(48)62-54;47-27-28-11-8-14-30(23-28)45-48-44(29-12-2-1-3-13-29)49-46(50-45)33-25-31(34-17-9-19-38-36-15-4-6-21-40(36)51-42(34)38)24-32(26-33)35-18-10-20-39-37-16-5-7-22-41(37)52-43(35)39;47-27-28-9-8-12-32(21-28)45-48-44(29-10-2-1-3-11-29)49-46(50-45)35-23-33(30-17-19-42-38(25-30)36-13-4-6-15-40(36)51-42)22-34(24-35)31-18-20-43-39(26-31)37-14-5-7-16-41(37)52-43;47-27-29-14-4-5-15-35(29)46-49-44(28-12-2-1-3-13-28)48-45(50-46)32-25-30(33-18-10-20-38-36-16-6-8-22-40(36)51-42(33)38)24-31(26-32)34-19-11-21-39-37-17-7-9-23-41(37)52-43(34)39;47-27-31-12-4-5-13-35(31)46-49-44(28-10-2-1-3-11-28)48-45(50-46)34-23-32(29-18-20-42-38(25-29)36-14-6-8-16-40(36)51-42)22-33(24-34)30-19-21-43-39(26-30)37-15-7-9-17-41(37)52-43/h2*1-35H;4*1-26H |
| InChIKey | MGJODKMMILXBNQ-UHFFFAOYSA-N |
| XLogP | 83.81 |
| TPSA | 327.18 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 332 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4447.63 |
| LogP ≤ 5 | 83.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 34 |