C186H126N6O6 — CID 165081993
2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole (PubChem CID 165081993) has the molecular formula C186H126N6O6 and a molecular weight of 2541.09 g/mol. Its IUPAC name is 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole.
| Compound Name | 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole |
|---|---|
| PubChem CID | 165081993 |
| Molecular Formula | C186H126N6O6 |
| Molecular Weight | 2541.09 g/mol |
| Exact Mass | 2538.97 |
| IUPAC Name | 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole |
| SMILES | CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4cccc(-c5cc(-c6nc7c(ccc8ccccc87)o6)cc(C6Nc7c(ccc8ccccc78)O6)c5)c4)cc31)c1cc(C(C)(C)C)ccc1-2.CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5nc6c7ccccc7c7ccccc7c6o5)cc(-c5nc6c7ccccc7c7ccccc7c6o5)c4)c3)cc21.CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5nc6c7ccccc7c7ccccc7c6o5)cc(-c5nc6c7ccccc7c7ccccc7c6o5)c4)c3)cc21 |
| InChI | InChI=1S/C67H52N2O2.C62H38N2O2.C57H36N2O2/c1-65(2,3)47-25-28-53-54-29-26-48(66(4,5)6)38-58(54)67(57(53)37-47)55-21-12-11-20-51(55)52-27-22-43(36-56(52)67)41-16-13-17-42(32-41)44-33-45(63-68-61-49-18-9-7-14-39(49)23-30-59(61)70-63)35-46(34-44)64-69-62-50-19-10-8-15-40(50)24-31-60(62)71-64;1-62(43-18-3-2-4-19-43)54-29-14-13-24-48(54)49-31-30-39(36-55(49)62)37-16-15-17-38(32-37)40-33-41(60-63-56-50-25-9-5-20-44(50)46-22-7-11-27-52(46)58(56)65-60)35-42(34-40)61-64-57-51-26-10-6-21-45(51)47-23-8-12-28-53(47)59(57)66-61;1-57(2)49-25-12-11-20-43(49)44-27-26-35(32-50(44)57)33-14-13-15-34(28-33)36-29-37(55-58-51-45-21-7-3-16-39(45)41-18-5-9-23-47(41)53(51)60-55)31-38(30-36)56-59-52-46-22-8-4-17-40(46)42-19-6-10-24-48(42)54(52)61-56/h7-38,63,68H,1-6H3;2-36H,1H3;3-32H,1-2H3 |
| InChIKey | VGTZBORMLGSZHU-UHFFFAOYSA-N |
| XLogP | 49.72 |
| TPSA | 151.41 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 198 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2541.09 |
| LogP ≤ 5 | 49.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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