C219H131N15O5 — CID 158521318
11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline;11-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline (PubChem CID 158521318) has the molecular formula C219H131N15O5 and a molecular weight of 3052.56 g/mol. Its IUPAC name is 11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline;11-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline.
| Compound Name | 11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline;11-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline |
|---|---|
| PubChem CID | 158521318 |
| Molecular Formula | C219H131N15O5 |
| Molecular Weight | 3052.56 g/mol |
| Exact Mass | 3050.05 |
| IUPAC Name | 11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline;11-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline |
| SMILES | c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2c3ccccc3nc3c2oc2ccccc23)c1.c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6c7ccccc7nc7c6oc6ccccc67)cc5)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6c7ccccc7nc7c6oc6ccccc67)c5)nc4c3n2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6cccc(-c7c8ccccc8nc8c7oc7ccccc78)c6)c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6cccc(-c7cccc(-c8c9ccccc9nc9c8oc8ccccc89)c7)c6)c5c4)ccc32)cc1 |
| InChI | InChI=1S/C57H35N3O.C51H31N3O.2C39H23N3O.C33H19N3O/c1-2-17-41(18-3-1)59-51-26-10-6-21-44(51)48-34-38(29-31-52(48)59)39-28-30-45-43-20-5-9-25-50(43)60(53(45)35-39)42-19-13-15-37(33-42)36-14-12-16-40(32-36)55-46-22-4-8-24-49(46)58-56-47-23-7-11-27-54(47)61-57(55)56;1-2-14-35(15-3-1)53-45-23-10-6-18-38(45)42-30-32(26-28-46(42)53)33-25-27-39-37-17-5-9-22-44(37)54(47(39)31-33)36-16-12-13-34(29-36)49-40-19-4-8-21-43(40)52-50-41-20-7-11-24-48(41)55-51(49)50;1-2-9-24(10-3-1)31-21-19-25-17-18-26-20-22-32(41-37(26)36(25)40-31)27-11-8-12-28(23-27)35-29-13-4-6-15-33(29)42-38-30-14-5-7-16-34(30)43-39(35)38;1-2-8-24(9-3-1)31-22-20-27-18-19-28-21-23-32(41-37(28)36(27)40-31)25-14-16-26(17-15-25)35-29-10-4-6-12-33(29)42-38-30-11-5-7-13-34(30)43-39(35)38;1-3-12-27-24(10-1)29(33-32(36-27)25-11-2-4-13-28(25)37-33)23-8-5-7-22(19-23)26-17-16-21-15-14-20-9-6-18-34-30(20)31(21)35-26/h1-35H;1-31H;2*1-23H;1-19H |
| InChIKey | HMGBKAFFYAEWNP-UHFFFAOYSA-N |
| XLogP | 58.02 |
| TPSA | 227.21 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 239 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3052.56 |
| LogP ≤ 5 | 58.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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