C151H124N12O19S5 — CID 161475791
[2-[3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazol-2-yl]phenyl] methanesulfonate;[2-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]phenyl] methanesulfonate;[2-(5,10-dimethoxy-3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] methanesulfonate;[2-(3-phenylimidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] methanesulfonate (PubChem CID 161475791) has the molecular formula C151H124N12O19S5 and a molecular weight of 2571.05 g/mol. Its IUPAC name is [2-[3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazol-2-yl]phenyl] methanesulfonate;[2-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]phenyl] methanesulfonate;[2-(5,10-dimethoxy-3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] methanesulfonate;[2-(3-phenylimidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] methanesulfonate.
| Compound Name | [2-[3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazol-2-yl]phenyl] methanesulfonate;[2-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]phenyl] methanesulfonate;[2-(5,10-dimethoxy-3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] methanesulfonate;[2-(3-phenylimidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] methanesulfonate |
|---|---|
| PubChem CID | 161475791 |
| Molecular Formula | C151H124N12O19S5 |
| Molecular Weight | 2571.05 g/mol |
| Exact Mass | 2568.77 |
| IUPAC Name | [2-[3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazol-2-yl]phenyl] methanesulfonate;[2-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]phenyl] methanesulfonate;[2-(5,10-dimethoxy-3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] methanesulfonate;[2-(3-phenylimidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] methanesulfonate |
| SMILES | CC(C)(C)c1cc(-n2c(-c3ccccc3OS(C)(=O)=O)nc3c4ccccc4c4ccccc4c32)cc(C(C)(C)C)c1.COc1cc(-n2c(-c3ccccc3OS(C)(=O)=O)nc3c4ccccc4c4ccccc4c32)cc(C)c1OC.COc1ccc2c3ccc(OC)cc3c3c(nc(-c4ccccc4OS(C)(=O)=O)n3-c3ccccc3)c2c1.CS(=O)(=O)Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1.CS(=O)(=O)Oc1ccccc1-c1nc2c3cccnc3c3ncccc3c2n1-c1ccccc1 |
| InChI | InChI=1S/C36H36N2O3S.C31H26N2O5S.C30H24N2O5S.C28H20N2O3S.C26H18N4O3S/c1-35(2,3)23-20-24(36(4,5)6)22-25(21-23)38-33-29-17-11-9-15-27(29)26-14-8-10-16-28(26)32(33)37-34(38)30-18-12-13-19-31(30)41-42(7,39)40;1-19-17-20(18-27(36-2)30(19)37-3)33-29-24-14-8-6-12-22(24)21-11-5-7-13-23(21)28(29)32-31(33)25-15-9-10-16-26(25)38-39(4,34)35;1-35-20-13-15-22-23-16-14-21(36-2)18-26(23)29-28(25(22)17-20)31-30(32(29)19-9-5-4-6-10-19)24-11-7-8-12-27(24)37-38(3,33)34;1-34(31,32)33-25-18-10-9-17-24(25)28-29-26-22-15-7-5-13-20(22)21-14-6-8-16-23(21)27(26)30(28)19-11-3-2-4-12-19;1-34(31,32)33-21-14-6-5-11-18(21)26-29-24-19-12-7-15-27-22(19)23-20(13-8-16-28-23)25(24)30(26)17-9-3-2-4-10-17/h8-22H,1-7H3;5-18H,1-4H3;4-18H,1-3H3;2-18H,1H3;2-16H,1H3 |
| InChIKey | WDRRENNQZOTCRG-UHFFFAOYSA-N |
| XLogP | 33.41 |
| TPSA | 368.65 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 187 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2571.05 |
| LogP ≤ 5 | 33.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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