C224H157N13 — CID 158661198
2-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-(9,9-diphenylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-(9,9-diphenylfluoren-2-yl)-6-phenanthren-9-yl-1,3,5-triazine;8-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazin-2-yl]quinoline (PubChem CID 158661198) has the molecular formula C224H157N13 and a molecular weight of 3030.81 g/mol. Its IUPAC name is 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-(9,9-diphenylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-(9,9-diphenylfluoren-2-yl)-6-phenanthren-9-yl-1,3,5-triazine;8-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazin-2-yl]quinoline.
| Compound Name | 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-(9,9-diphenylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-(9,9-diphenylfluoren-2-yl)-6-phenanthren-9-yl-1,3,5-triazine;8-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazin-2-yl]quinoline |
|---|---|
| PubChem CID | 158661198 |
| Molecular Formula | C224H157N13 |
| Molecular Weight | 3030.81 g/mol |
| Exact Mass | 3028.27 |
| IUPAC Name | 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-(9,9-diphenylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-(9,9-diphenylfluoren-2-yl)-6-phenanthren-9-yl-1,3,5-triazine;8-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazin-2-yl]quinoline |
| SMILES | CC1(C)c2cc(-c3nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc(-c4ccc5ccccc5c4)n3)ccc2-c2cc3ccccc3cc21.CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc(-c4cc5ccccc5c5ccccc45)n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc(-c4cccc5c4-c4ccccc4C5(C)C)n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc(-c4cccc5cccnc45)n3)cc21 |
| InChI | InChI=1S/C58H43N3.2C57H39N3.C52H36N4/c1-56(2)47-27-15-13-24-44(47)52-45(25-17-29-49(52)56)55-60-53(36-30-32-42-40-22-11-14-26-46(40)57(3,4)50(42)34-36)59-54(61-55)37-31-33-43-41-23-12-16-28-48(41)58(51(43)35-37,38-18-7-5-8-19-38)39-20-9-6-10-21-39;1-56(2)49-27-15-13-25-44(49)46-31-29-37(34-51(46)56)53-58-54(60-55(59-53)48-33-36-17-9-10-22-41(36)42-23-11-12-24-43(42)48)38-30-32-47-45-26-14-16-28-50(45)57(52(47)35-38,39-18-5-3-6-19-39)40-20-7-4-8-21-40;1-56(2)50-34-41(28-30-47(50)48-32-38-17-11-12-18-39(38)33-51(48)56)54-58-53(40-26-25-36-15-9-10-16-37(36)31-40)59-55(60-54)42-27-29-46-45-23-13-14-24-49(45)57(52(46)35-42,43-19-5-3-6-20-43)44-21-7-4-8-22-44;1-51(2)43-24-11-9-21-38(43)40-28-26-34(31-45(40)51)48-54-49(56-50(55-48)42-23-13-15-33-16-14-30-53-47(33)42)35-27-29-41-39-22-10-12-25-44(39)52(46(41)32-35,36-17-5-3-6-18-36)37-19-7-4-8-20-37/h5-35H,1-4H3;2*3-35H,1-2H3;3-32H,1-2H3 |
| InChIKey | ICTXZDLLHALOIK-UHFFFAOYSA-N |
| XLogP | 53.64 |
| TPSA | 167.57 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 237 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3030.81 |
| LogP ≤ 5 | 53.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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