C171H112N20OS2 — CID 157331288
12-(2,6-diphenyl-4-pyridinyl)-[1]benzothiolo[2,3-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole;11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;12-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;5-[3,5-di(pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole (PubChem CID 157331288) has the molecular formula C171H112N20OS2 and a molecular weight of 2527.05 g/mol. Its IUPAC name is 12-(2,6-diphenyl-4-pyridinyl)-[1]benzothiolo[2,3-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole;11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;12-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;5-[3,5-di(pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole.
| Compound Name | 12-(2,6-diphenyl-4-pyridinyl)-[1]benzothiolo[2,3-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole;11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;12-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;5-[3,5-di(pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole |
|---|---|
| PubChem CID | 157331288 |
| Molecular Formula | C171H112N20OS2 |
| Molecular Weight | 2527.05 g/mol |
| Exact Mass | 2524.88 |
| IUPAC Name | 12-(2,6-diphenyl-4-pyridinyl)-[1]benzothiolo[2,3-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole;11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;12-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;5-[3,5-di(pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole |
| SMILES | CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cc(-c2ncccn2)cc(-c2ncccn2)c1.CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.c1ccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc(-c3ccccc3)n2)cc1.c1cnc(-c2cc(-c3ncccn3)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)nc1.c1cnc(-c2cc(-c3ncccn3)cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)nc1 |
| InChI | InChI=1S/C37H27N3.C35H25N5.C35H22N2S.C32H19N5O.C32H19N5S/c1-37(2)30-19-11-9-17-26(30)28-22-35-29(21-31(28)37)27-18-10-12-20-34(27)40(35)36-38-32(24-13-5-3-6-14-24)23-33(39-36)25-15-7-4-8-16-25;1-35(2)29-11-5-3-9-25(29)27-21-32-28(20-30(27)35)26-10-4-6-12-31(26)40(32)24-18-22(33-36-13-7-14-37-33)17-23(19-24)34-38-15-8-16-39-34;1-3-11-23(12-4-1)30-21-25(22-31(36-30)24-13-5-2-6-14-24)37-32-17-9-7-15-26(32)28-19-20-29-27-16-8-10-18-33(27)38-35(29)34(28)37;1-3-9-27-23(7-1)25-19-30-26(24-8-2-4-10-29(24)38-30)18-28(25)37(27)22-16-20(31-33-11-5-12-34-31)15-21(17-22)32-35-13-6-14-36-32;1-3-9-27-23(7-1)25-11-12-26-24-8-2-4-10-28(24)38-30(26)29(25)37(27)22-18-20(31-33-13-5-14-34-31)17-21(19-22)32-35-15-6-16-36-32/h3-23H,1-2H3;3-21H,1-2H3;1-22H;2*1-19H |
| InChIKey | BFHUNUZGKJTQBQ-UHFFFAOYSA-N |
| XLogP | 42.76 |
| TPSA | 231.14 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 194 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2527.05 |
| LogP ≤ 5 | 42.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 23 |