C222H181N6O7P5S2 — CID 159511897
1-bis(9,9-dioctylfluoren-2-yl)phosphorylpyrene;5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline;2-[dibenzofuran-2-yl(pyren-1-yl)phosphoryl]dibenzofuran;2-[dibenzothiophen-2-yl(pyren-1-yl)phosphoryl]dibenzothiophene;1-diphenylphosphoryl-4-naphthalen-1-ylnaphthalene (PubChem CID 159511897) has the molecular formula C222H181N6O7P5S2 and a molecular weight of 3263.93 g/mol. Its IUPAC name is 1-bis(9,9-dioctylfluoren-2-yl)phosphorylpyrene;5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline;2-[dibenzofuran-2-yl(pyren-1-yl)phosphoryl]dibenzofuran;2-[dibenzothiophen-2-yl(pyren-1-yl)phosphoryl]dibenzothiophene;1-diphenylphosphoryl-4-naphthalen-1-ylnaphthalene.
| Compound Name | 1-bis(9,9-dioctylfluoren-2-yl)phosphorylpyrene;5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline;2-[dibenzofuran-2-yl(pyren-1-yl)phosphoryl]dibenzofuran;2-[dibenzothiophen-2-yl(pyren-1-yl)phosphoryl]dibenzothiophene;1-diphenylphosphoryl-4-naphthalen-1-ylnaphthalene |
|---|---|
| PubChem CID | 159511897 |
| Molecular Formula | C222H181N6O7P5S2 |
| Molecular Weight | 3263.93 g/mol |
| Exact Mass | 3261.21 |
| IUPAC Name | 1-bis(9,9-dioctylfluoren-2-yl)phosphorylpyrene;5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline;2-[dibenzofuran-2-yl(pyren-1-yl)phosphoryl]dibenzofuran;2-[dibenzothiophen-2-yl(pyren-1-yl)phosphoryl]dibenzothiophene;1-diphenylphosphoryl-4-naphthalen-1-ylnaphthalene |
| SMILES | CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(P(=O)(c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3ccccc3-4)c3ccc4ccc5cccc6ccc3c4c56)cc21.O=P(c1cc2cccnc2c2ncccc12)(c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12.O=P(c1ccc2oc3ccccc3c2c1)(c1ccc2oc3ccccc3c2c1)c1ccc2ccc3cccc4ccc1c2c34.O=P(c1ccc2sc3ccccc3c2c1)(c1ccc2sc3ccccc3c2c1)c1ccc2ccc3cccc4ccc1c2c34.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc3ccccc23)c2ccccc12 |
| InChI | InChI=1S/C74H91OP.C40H23O3P.C40H23OPS2.C36H21N6OP.C32H23OP/c1-5-9-13-17-21-29-50-73(51-30-22-18-14-10-6-2)66-38-27-25-36-61(66)63-47-44-59(54-68(63)73)76(75,70-49-43-58-41-40-56-34-33-35-57-42-46-65(70)72(58)71(56)57)60-45-48-64-62-37-26-28-39-67(62)74(69(64)55-60,52-31-23-19-15-11-7-3)53-32-24-20-16-12-8-4;41-44(27-16-19-36-32(22-27)29-8-1-3-10-34(29)42-36,28-17-20-37-33(23-28)30-9-2-4-11-35(30)43-37)38-21-15-26-13-12-24-6-5-7-25-14-18-31(38)40(26)39(24)25;41-42(27-16-20-37-32(22-27)29-8-1-3-10-35(29)43-37,28-17-21-38-33(23-28)30-9-2-4-11-36(30)44-38)34-19-15-26-13-12-24-6-5-7-25-14-18-31(34)40(26)39(24)25;43-44(28-19-22-7-1-13-37-31(22)34-25(28)10-4-16-40-34,29-20-23-8-2-14-38-32(23)35-26(29)11-5-17-41-35)30-21-24-9-3-15-39-33(24)36-27(30)12-6-18-42-36;33-34(25-14-3-1-4-15-25,26-16-5-2-6-17-26)32-23-22-30(29-19-9-10-20-31(29)32)28-21-11-13-24-12-7-8-18-27(24)28/h25-28,33-49,54-55H,5-24,29-32,50-53H2,1-4H3;2*1-23H;1-21H;1-23H |
| InChIKey | MARZRBABESPGDV-UHFFFAOYSA-N |
| XLogP | 56.65 |
| TPSA | 188.97 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 242 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3263.93 |
| LogP ≤ 5 | 56.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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