C207H147F3N12OS4 — CID 159159563
3-(3-carbazol-9-ylphenyl)-9-dibenzothiophen-2-ylcarbazole;9-cyclohexyl-3-[3-(1-phenylimidazol-2-yl)phenyl]carbazole;2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-9-phenylcarbazole;2-[8-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[2-(9-phenylcarbazol-3-yl)propan-2-yl]phenyl]dibenzothiophen-2-yl]-4,5-dimethyl-1,3-thiazole;3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole (PubChem CID 159159563) has the molecular formula C207H147F3N12OS4 and a molecular weight of 3003.80 g/mol. Its IUPAC name is 3-(3-carbazol-9-ylphenyl)-9-dibenzothiophen-2-ylcarbazole;9-cyclohexyl-3-[3-(1-phenylimidazol-2-yl)phenyl]carbazole;2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-9-phenylcarbazole;2-[8-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[2-(9-phenylcarbazol-3-yl)propan-2-yl]phenyl]dibenzothiophen-2-yl]-4,5-dimethyl-1,3-thiazole;3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole.
| Compound Name | 3-(3-carbazol-9-ylphenyl)-9-dibenzothiophen-2-ylcarbazole;9-cyclohexyl-3-[3-(1-phenylimidazol-2-yl)phenyl]carbazole;2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-9-phenylcarbazole;2-[8-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[2-(9-phenylcarbazol-3-yl)propan-2-yl]phenyl]dibenzothiophen-2-yl]-4,5-dimethyl-1,3-thiazole;3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole |
|---|---|
| PubChem CID | 159159563 |
| Molecular Formula | C207H147F3N12OS4 |
| Molecular Weight | 3003.80 g/mol |
| Exact Mass | 3001.07 |
| IUPAC Name | 3-(3-carbazol-9-ylphenyl)-9-dibenzothiophen-2-ylcarbazole;9-cyclohexyl-3-[3-(1-phenylimidazol-2-yl)phenyl]carbazole;2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-9-phenylcarbazole;2-[8-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[2-(9-phenylcarbazol-3-yl)propan-2-yl]phenyl]dibenzothiophen-2-yl]-4,5-dimethyl-1,3-thiazole;3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole |
| SMILES | CC1(C)c2ccccc2-c2cc(-c3cccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)ccc21.Cc1nc(-c2ccc3sc4c(-c5cccc(C(C)(C)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5)cc(-c5nc(C)c(C)s5)cc4c3c2)sc1C.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)oc2cc(C(F)(F)F)ccc23)c1.c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccccc4c3c2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-n2ccnc2-c2cccc(-c3ccc4c(c3)c3ccccc3n4C3CCCCC3)c2)cc1 |
| InChI | InChI=1S/C49H39N3S3.C44H24F3N3O.C42H26N2S.C39H29N.C33H29N3/c1-28-30(3)53-47(50-28)33-19-22-45-41(24-33)42-26-34(48-51-29(2)31(4)54-48)25-39(46(42)55-45)32-13-12-14-35(23-32)49(5,6)36-20-21-44-40(27-36)38-17-10-11-18-43(38)52(44)37-15-8-7-9-16-37;1-48-29-15-20-41-37(24-29)33-10-3-5-12-39(33)49(41)30-8-6-7-26(21-30)27-13-19-40-36(22-27)32-9-2-4-11-38(32)50(40)31-16-18-35-34-17-14-28(44(45,46)47)23-42(34)51-43(35)25-31;1-5-16-37-31(12-1)32-13-2-6-17-38(32)43(37)29-11-9-10-27(24-29)28-20-22-40-35(25-28)33-14-3-7-18-39(33)44(40)30-21-23-42-36(26-30)34-15-4-8-19-41(34)45-42;1-39(2)35-17-8-6-15-31(35)34-24-28(20-22-36(34)39)26-11-10-12-27(23-26)29-19-21-33-32-16-7-9-18-37(32)40(38(33)25-29)30-13-4-3-5-14-30;1-3-12-27(13-4-1)35-21-20-34-33(35)26-11-9-10-24(22-26)25-18-19-32-30(23-25)29-16-7-8-17-31(29)36(32)28-14-5-2-6-15-28/h7-27H,1-6H3;2-25H;1-26H;3-25H,1-2H3;1,3-4,7-13,16-23,28H,2,5-6,14-15H2 |
| InChIKey | KKIAIJBQSRFMMP-UHFFFAOYSA-N |
| XLogP | 58.80 |
| TPSA | 95.61 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 227 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3003.80 |
| LogP ≤ 5 | 58.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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