C183H197N15O8S5 — CID 165036271
2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol (PubChem CID 165036271) has the molecular formula C183H197N15O8S5 and a molecular weight of 2895.02 g/mol. Its IUPAC name is 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol.
| Compound Name | 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol |
|---|---|
| PubChem CID | 165036271 |
| Molecular Formula | C183H197N15O8S5 |
| Molecular Weight | 2895.02 g/mol |
| Exact Mass | 2892.41 |
| IUPAC Name | 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol |
| SMILES | CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4c5ccccc5ccc4c4ccccc34)n2)c(O)c1.CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.CCCCCCSc1nc(-c2ccccc2O)nc(-c2cc3ccccc3c3ccccc23)n1.CCCCCCSc1nc(-c2ccccc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1 |
| InChI | InChI=1S/C43H49N3O2S.C41H47N3O2S.C39H47N3O2S.C31H27N3OS.C29H27N3OS/c1-5-9-15-29(7-3)27-48-32-22-24-37(40(47)25-32)41-44-42(46-43(45-41)49-28-30(8-4)16-10-6-2)39-26-38-33-18-12-11-17-31(33)21-23-36(38)34-19-13-14-20-35(34)39;1-5-9-12-27(7-3)25-46-32-20-23-35(36(45)24-32)40-42-39(43-41(44-40)47-26-28(8-4)13-10-6-2)34-22-19-31-17-16-29-14-11-15-30-18-21-33(34)38(31)37(29)30;1-5-9-15-27(7-3)25-44-30-21-22-34(36(43)24-30)37-40-38(42-39(41-37)45-26-28(8-4)16-10-6-2)35-23-29-17-11-12-18-31(29)32-19-13-14-20-33(32)35;1-2-3-4-7-19-36-31-33-29(32-30(34-31)25-11-5-6-12-26(25)35)24-18-16-22-14-13-20-9-8-10-21-15-17-23(24)28(22)27(20)21;1-2-3-4-11-18-34-29-31-27(24-16-9-10-17-26(24)33)30-28(32-29)25-19-20-12-5-6-13-21(20)22-14-7-8-15-23(22)25/h11-14,17-26,29-30,47H,5-10,15-16,27-28H2,1-4H3;11,14-24,27-28,45H,5-10,12-13,25-26H2,1-4H3;11-14,17-24,27-28,43H,5-10,15-16,25-26H2,1-4H3;5-6,8-18,35H,2-4,7,19H2,1H3;5-10,12-17,19,33H,2-4,11,18H2,1H3 |
| InChIKey | NKQVNEKJEVRADF-UHFFFAOYSA-N |
| XLogP | 51.48 |
| TPSA | 322.19 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 211 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2895.02 |
| LogP ≤ 5 | 51.48 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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