C191H104F13N9OS6 — CID 162139612
9-dibenzothiophen-2-yl-3-isocyano-6-(2-methylphenyl)carbazole;3-isocyano-9-[6-[3-(trifluoromethyl)carbazol-9-yl]dibenzothiophen-2-yl]carbazole;9-[8-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-2-yl]carbazole;9-[8-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-4-yl]carbazole;8-(3-phenylcarbazol-9-yl)dibenzothiophene-2-carbonitrile;2-(8-phenyldibenzothiophen-4-yl)dibenzofuran (PubChem CID 162139612) has the molecular formula C191H104F13N9OS6 and a molecular weight of 2980.37 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-3-isocyano-6-(2-methylphenyl)carbazole;3-isocyano-9-[6-[3-(trifluoromethyl)carbazol-9-yl]dibenzothiophen-2-yl]carbazole;9-[8-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-2-yl]carbazole;9-[8-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-4-yl]carbazole;8-(3-phenylcarbazol-9-yl)dibenzothiophene-2-carbonitrile;2-(8-phenyldibenzothiophen-4-yl)dibenzofuran.
| Compound Name | 9-dibenzothiophen-2-yl-3-isocyano-6-(2-methylphenyl)carbazole;3-isocyano-9-[6-[3-(trifluoromethyl)carbazol-9-yl]dibenzothiophen-2-yl]carbazole;9-[8-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-2-yl]carbazole;9-[8-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-4-yl]carbazole;8-(3-phenylcarbazol-9-yl)dibenzothiophene-2-carbonitrile;2-(8-phenyldibenzothiophen-4-yl)dibenzofuran |
|---|---|
| PubChem CID | 162139612 |
| Molecular Formula | C191H104F13N9OS6 |
| Molecular Weight | 2980.37 g/mol |
| Exact Mass | 2977.65 |
| IUPAC Name | 9-dibenzothiophen-2-yl-3-isocyano-6-(2-methylphenyl)carbazole;3-isocyano-9-[6-[3-(trifluoromethyl)carbazol-9-yl]dibenzothiophen-2-yl]carbazole;9-[8-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-2-yl]carbazole;9-[8-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-4-yl]carbazole;8-(3-phenylcarbazol-9-yl)dibenzothiophene-2-carbonitrile;2-(8-phenyldibenzothiophen-4-yl)dibenzofuran |
| SMILES | Fc1c(F)c(F)c(-c2ccc3sc4c(-n5c6ccccc6c6ccccc65)cccc4c3c2)c(F)c1F.Fc1c(F)c(F)c(-c2ccc3sc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)c(F)c1F.N#Cc1ccc2sc3ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)cc3c2c1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1ccc2sc3ccccc3c2c1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5cc(C(F)(F)F)ccc54)cccc3c2c1.c1ccc(-c2ccc3sc4c(-c5ccc6oc7ccccc7c6c5)cccc4c3c2)cc1 |
| InChI | InChI=1S/C38H20F3N3S.C32H20N2S.C31H18N2S.2C30H14F5NS.C30H18OS/c1-42-23-14-17-33-29(20-23)26-8-2-4-10-31(26)43(33)24-15-18-36-30(21-24)27-9-6-12-35(37(27)45-36)44-32-11-5-3-7-25(32)28-19-22(38(39,40)41)13-16-34(28)44;1-20-7-3-4-8-24(20)21-11-14-29-26(17-21)27-18-22(33-2)12-15-30(27)34(29)23-13-16-32-28(19-23)25-9-5-6-10-31(25)35-32;32-19-20-10-14-30-26(16-20)27-18-23(12-15-31(27)34-30)33-28-9-5-4-8-24(28)25-17-22(11-13-29(25)33)21-6-2-1-3-7-21;31-25-24(26(32)28(34)29(35)27(25)33)15-12-13-23-19(14-15)18-8-5-11-22(30(18)37-23)36-20-9-3-1-6-16(20)17-7-2-4-10-21(17)36;31-26-25(27(32)29(34)30(35)28(26)33)15-9-11-23-19(13-15)20-14-16(10-12-24(20)37-23)36-21-7-3-1-5-17(21)18-6-2-4-8-22(18)36;1-2-7-19(8-3-1)20-14-16-29-26(17-20)24-11-6-10-22(30(24)32-29)21-13-15-28-25(18-21)23-9-4-5-12-27(23)31-28/h2-21H;3-19H,1H3;1-18H;2*1-14H;1-18H |
| InChIKey | ZJTGDRGFNKNDAR-UHFFFAOYSA-N |
| XLogP | 58.50 |
| TPSA | 75.23 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 220 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2980.37 |
| LogP ≤ 5 | 58.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
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