C201H129N11S5 — CID 161315918
2-carbazol-9-yl-3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;3-carbazol-9-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-4-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole (PubChem CID 161315918) has the molecular formula C201H129N11S5 and a molecular weight of 2858.65 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;3-carbazol-9-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-4-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole.
| Compound Name | 2-carbazol-9-yl-3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;3-carbazol-9-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-4-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole |
|---|---|
| PubChem CID | 161315918 |
| Molecular Formula | C201H129N11S5 |
| Molecular Weight | 2858.65 g/mol |
| Exact Mass | 2855.90 |
| IUPAC Name | 2-carbazol-9-yl-3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;3-carbazol-9-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-4-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole |
| SMILES | CC1(C)c2ccccc2-c2c1ccc1c2sc2ccc(-c3ccc(C#N)cc3-n3c4ccccc4c4ccccc43)cc21.CC1(C)c2ccccc2-c2c1ccc1c2sc2ccc(-c3cccc(C#N)c3-n3c4ccccc4c4ccccc43)cc21.[C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc3sc4c5c(ccc4c3c2)C(C)(C)c2ccccc2-5)c1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1ccc2sc3c4c(ccc3c2c1)C(C)(C)c1ccccc1-4.[C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1ccc2sc3c4c(ccc3c2c1)C(C)(C)c1ccccc1-4 |
| InChI | InChI=1S/C41H25N3S.4C40H26N2S/c1-41(2)31-12-7-5-11-28(31)39-32(41)19-18-27-30-22-24(16-21-37(30)45-40(27)39)38-33(43-4)13-9-15-36(38)44-34-14-8-6-10-26(34)29-23-25(42-3)17-20-35(29)44;1-40(2)30-14-7-4-13-28(30)38-31(40)21-20-27-29-23-24(19-22-36(29)43-39(27)38)37-32(41-3)15-10-18-35(37)42-33-16-8-5-11-25(33)26-12-6-9-17-34(26)42;1-40(2)32-13-7-4-12-29(32)38-33(40)19-18-28-31-22-24(16-21-37(31)43-39(28)38)30-23-25(41-3)17-20-36(30)42-34-14-8-5-10-26(34)27-11-6-9-15-35(27)42;1-40(2)32-15-6-3-13-30(32)37-33(40)20-19-29-31-22-24(18-21-36(31)43-39(29)37)26-14-9-10-25(23-41)38(26)42-34-16-7-4-11-27(34)28-12-5-8-17-35(28)42;1-40(2)32-12-6-3-11-30(32)38-33(40)19-18-29-31-22-25(16-20-37(31)43-39(29)38)26-17-15-24(23-41)21-36(26)42-34-13-7-4-9-27(34)28-10-5-8-14-35(28)42/h5-23H,1-2H3;2*4-23H,1-2H3;2*3-22H,1-2H3 |
| InChIKey | VJMMJRRYYKEBOG-UHFFFAOYSA-N |
| XLogP | 57.57 |
| TPSA | 89.67 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 217 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2858.65 |
| LogP ≤ 5 | 57.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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