C174H69F36N9O9 — CID 157150281
4-[3,5-bis[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-6-(2,3,5,6-tetrafluoro-4-methylphenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine (PubChem CID 157150281) has the molecular formula C174H69F36N9O9 and a molecular weight of 3113.45 g/mol. Its IUPAC name is 4-[3,5-bis[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-6-(2,3,5,6-tetrafluoro-4-methylphenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine.
| Compound Name | 4-[3,5-bis[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-6-(2,3,5,6-tetrafluoro-4-methylphenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine |
|---|---|
| PubChem CID | 157150281 |
| Molecular Formula | C174H69F36N9O9 |
| Molecular Weight | 3113.45 g/mol |
| Exact Mass | 3111.46 |
| IUPAC Name | 4-[3,5-bis[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-6-(2,3,5,6-tetrafluoro-4-methylphenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine |
| SMILES | Cc1c(F)c(F)c(-c2cccc3c2oc2c(-c4cc(-c5ccnc6c5oc5c(-c7c(F)c(F)c(C(F)(F)F)c(F)c7F)cccc56)cc(-c5ccnc6c5oc5c(-c7c(F)c(F)c(C(F)(F)F)c(F)c7F)cccc56)c4)ccnc23)c(F)c1F.Fc1cc(-c2ccc3oc4c(-c5cc(-c6ccnc7c6oc6ccc(-c8cc(F)c(F)c(F)c8)cc67)cc(-c6ccnc7c6oc6ccc(-c8cc(F)c(F)c(F)c8)cc67)c5)ccnc4c3c2)cc(F)c1F.Fc1cc(F)c(-c2ccc3oc4c(-c5cc(-c6ccnc7c6oc6ccc(-c8c(F)cc(F)cc8F)cc67)cc(-c6ccnc7c6oc6ccc(-c8c(F)cc(F)cc8F)cc67)c5)ccnc4c3c2)c(F)c1 |
| InChI | InChI=1S/C60H21F18N3O3.2C57H24F9N3O3/c1-20-38(61)40(63)33(41(64)39(20)62)27-5-2-8-30-50-56(82-53(27)30)24(11-14-79-50)21-17-22(25-12-15-80-51-31-9-3-6-28(54(31)83-57(25)51)34-42(65)46(69)36(59(73,74)75)47(70)43(34)66)19-23(18-21)26-13-16-81-52-32-10-4-7-29(55(32)84-58(26)52)35-44(67)48(71)37(60(76,77)78)49(72)45(35)68;58-40-19-28(20-41(59)49(40)64)25-1-4-46-37(16-25)52-55(70-46)34(7-10-67-52)31-13-32(35-8-11-68-53-38-17-26(2-5-47(38)71-56(35)53)29-21-42(60)50(65)43(61)22-29)15-33(14-31)36-9-12-69-54-39-18-27(3-6-48(39)72-57(36)54)30-23-44(62)51(66)45(63)24-30;58-31-19-40(61)49(41(62)20-31)25-1-4-46-37(16-25)52-55(70-46)34(7-10-67-52)28-13-29(35-8-11-68-53-38-17-26(2-5-47(38)71-56(35)53)50-42(63)21-32(59)22-43(50)64)15-30(14-28)36-9-12-69-54-39-18-27(3-6-48(39)72-57(36)54)51-44(65)23-33(60)24-45(51)66/h2-19H,1H3;2*1-24H |
| InChIKey | ALEFSYKOLHZFCT-UHFFFAOYSA-N |
| XLogP | 53.23 |
| TPSA | 234.27 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 228 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3113.45 |
| LogP ≤ 5 | 53.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
|---|