C169H109N17 — CID 159822306
22-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole (PubChem CID 159822306) has the molecular formula C169H109N17 and a molecular weight of 2377.85 g/mol. Its IUPAC name is 22-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole.
| Compound Name | 22-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole |
|---|---|
| PubChem CID | 159822306 |
| Molecular Formula | C169H109N17 |
| Molecular Weight | 2377.85 g/mol |
| Exact Mass | 2375.91 |
| IUPAC Name | 22-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole |
| SMILES | c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-c2cc(-n3c4ccccc4c4cc5c(cc43)c3ccc4ccccc4c3n5-c3ccccc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1 |
| InChI | InChI=1S/C46H30N4.C44H28N4.C40H26N4.C39H25N5/c1-4-15-31(16-5-1)40-29-41(48-46(47-40)32-17-6-2-7-18-32)33-19-14-22-35(27-33)50-43-26-13-11-24-37(43)39-28-38-36-23-10-12-25-42(36)49(44(38)30-45(39)50)34-20-8-3-9-21-34;1-4-15-30(16-5-1)38-28-42(46-44(45-38)31-17-6-2-7-18-31)48-39-23-13-12-22-34(39)36-26-40-37(27-41(36)48)35-25-24-29-14-10-11-21-33(29)43(35)47(40)32-19-8-3-9-20-32;1-4-14-27(15-5-1)34-26-35(28-16-6-2-7-17-28)42-40(41-34)44-37-23-13-11-21-31(37)33-25-24-32-30-20-10-12-22-36(30)43(38(32)39(33)44)29-18-8-3-9-19-29;1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-34-23-13-11-21-30(34)32-25-24-31-29-20-10-12-22-33(29)43(35(31)36(32)44)28-18-8-3-9-19-28/h1-30H;1-28H;1-26H;1-25H |
| InChIKey | NMJYBUFDVZWWDA-UHFFFAOYSA-N |
| XLogP | 42.23 |
| TPSA | 155.45 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 186 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2377.85 |
| LogP ≤ 5 | 42.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |