C254H152F4N12S8 — CID 160596603
2-(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-2-ylphenyl)-9-methyl-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-9-methyl-4,7-diphenyl-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline (PubChem CID 160596603) has the molecular formula C254H152F4N12S8 and a molecular weight of 3704.62 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-2-ylphenyl)-9-methyl-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-9-methyl-4,7-diphenyl-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline.
| Compound Name | 2-(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-2-ylphenyl)-9-methyl-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-9-methyl-4,7-diphenyl-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline |
|---|---|
| PubChem CID | 160596603 |
| Molecular Formula | C254H152F4N12S8 |
| Molecular Weight | 3704.62 g/mol |
| Exact Mass | 3701.00 |
| IUPAC Name | 2-(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-2-ylphenyl)-9-methyl-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-9-methyl-4,7-diphenyl-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline |
| SMILES | Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc3c2n1.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc3c2n1.Fc1c(F)c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc2c2ncccc12.Fc1c(F)c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)nc2c2ncccc12.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc23)cc1 |
| InChI | InChI=1S/2C43H28N2S.2C42H22F2N2S2.2C42H26N2S/c1-27-25-37(28-11-4-2-5-12-28)34-23-24-35-38(29-13-6-3-7-14-29)26-39(45-42(35)41(34)44-27)31-21-19-30(20-22-31)32-16-10-17-36-33-15-8-9-18-40(33)46-43(32)36;1-27-24-36(29-10-4-2-5-11-29)34-21-22-35-37(30-12-6-3-7-13-30)26-39(45-43(35)42(34)44-27)31-18-16-28(17-19-31)32-20-23-41-38(25-32)33-14-8-9-15-40(33)46-41;43-37-32-14-7-19-45-39(32)40-33(38(37)44)17-18-34(46-40)25-21-23(26-10-5-12-30-28-8-1-3-15-35(28)47-41(26)30)20-24(22-25)27-11-6-13-31-29-9-2-4-16-36(29)48-42(27)31;43-39-30-8-5-17-45-41(30)42-31(40(39)44)13-14-34(46-42)27-19-25(23-11-15-37-32(21-23)28-6-1-3-9-35(28)47-37)18-26(20-27)24-12-16-38-33(22-24)29-7-2-4-10-36(29)48-38;1-3-10-27(11-4-1)31-24-25-43-40-34(31)22-23-35-37(28-12-5-2-6-13-28)26-38(44-41(35)40)30-20-18-29(19-21-30)32-15-9-16-36-33-14-7-8-17-39(33)45-42(32)36;1-3-9-28(10-4-1)32-23-24-43-41-34(32)20-21-35-36(29-11-5-2-6-12-29)26-38(44-42(35)41)30-17-15-27(16-18-30)31-19-22-40-37(25-31)33-13-7-8-14-39(33)45-40/h2*2-26H,1H3;2*1-22H;2*1-26H |
| InChIKey | RDSHZCQAKSHTDE-UHFFFAOYSA-N |
| XLogP | 73.49 |
| TPSA | 154.68 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 278 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3704.62 |
| LogP ≤ 5 | 73.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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