C198H117N17S — CID 158558993
3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-cyanophenyl]-5-carbazol-9-ylbenzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile (PubChem CID 158558993) has the molecular formula C198H117N17S and a molecular weight of 2766.30 g/mol. Its IUPAC name is 3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-cyanophenyl]-5-carbazol-9-ylbenzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile.
| Compound Name | 3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-cyanophenyl]-5-carbazol-9-ylbenzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile |
|---|---|
| PubChem CID | 158558993 |
| Molecular Formula | C198H117N17S |
| Molecular Weight | 2766.30 g/mol |
| Exact Mass | 2763.94 |
| IUPAC Name | 3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-cyanophenyl]-5-carbazol-9-ylbenzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile |
| SMILES | CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-c5cc(C#N)cc(-n6c7ccccc7c7ccccc76)c5)c4)c3c21.N#Cc1cc(-c2cc(C#N)cc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C5(c3ccccc3)c3ccccc3)c2)cc(-n2c3ccccc3c3ccccc32)c1.N#Cc1cc(-c2cc(C#N)cc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)c2)cc(-n2c3ccccc3c3ccccc32)c1.N#Cc1cc(-c2cc(C#N)cc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c2)cc(-n2c3ccccc3c3ccccc32)c1 |
| InChI | InChI=1S/C57H34N4.C50H29N5.C47H30N4.C44H24N4S/c58-35-37-27-39(31-43(29-37)60-53-24-12-8-20-46(53)47-21-9-13-25-54(47)60)40-28-38(36-59)30-44(32-40)61-55-26-14-10-22-48(55)50-33-52-49(34-56(50)61)45-19-7-11-23-51(45)57(52,41-15-3-1-4-16-41)42-17-5-2-6-18-42;51-30-32-24-34(28-37(26-32)54-44-18-8-4-14-39(44)40-15-5-9-19-45(40)54)35-25-33(31-52)27-38(29-35)55-46-20-10-6-16-41(46)42-22-23-48-49(50(42)55)43-17-7-11-21-47(43)53(48)36-12-2-1-3-13-36;1-47(2)41-15-7-3-11-35(41)39-19-20-40-38-14-6-10-18-44(38)51(46(40)45(39)47)34-24-30(28-49)22-32(26-34)31-21-29(27-48)23-33(25-31)50-42-16-8-4-12-36(42)37-13-5-9-17-43(37)50;45-25-27-17-29(21-31(19-27)47-39-13-5-1-9-33(39)34-10-2-6-14-40(34)47)30-18-28(26-46)20-32(22-30)48-41-15-7-3-11-35(41)37-23-38-36-12-4-8-16-43(36)49-44(38)24-42(37)48/h1-34H;1-29H;3-26H,1-2H3;1-24H |
| InChIKey | HQQLYIKATBTXQP-UHFFFAOYSA-N |
| XLogP | 49.30 |
| TPSA | 234.69 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 216 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2766.30 |
| LogP ≤ 5 | 49.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |