C164H102N12S4 — CID 161351527
3-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzothiol-3-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;3-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-4-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole (PubChem CID 161351527) has the molecular formula C164H102N12S4 and a molecular weight of 2368.97 g/mol. Its IUPAC name is 3-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzothiol-3-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;3-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-4-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole.
| Compound Name | 3-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzothiol-3-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;3-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-4-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole |
|---|---|
| PubChem CID | 161351527 |
| Molecular Formula | C164H102N12S4 |
| Molecular Weight | 2368.97 g/mol |
| Exact Mass | 2366.72 |
| IUPAC Name | 3-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzothiol-3-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;3-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-4-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole |
| SMILES | [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(C#N)cccc1C1C=Cc2c(sc3cc4c(cc23)-c2ccccc2C4(C)C)C1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc2c(c1)sc1cc3c(cc12)-c1ccccc1C3(C)C.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1ccc2c(c1)sc1cc3c(cc12)-c1ccccc1C3(C)C.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1ccc2c(c1)sc1cc3c(cc12)-c1ccccc1C3(C)C |
| InChI | InChI=1S/C41H25N3S.C41H27N3S.2C41H25N3S/c1-41(2)32-12-7-5-10-26(32)29-22-31-28-18-16-24(20-38(28)45-39(31)23-33(29)41)40-34(43-4)13-9-15-37(40)44-35-14-8-6-11-27(35)30-21-25(42-3)17-19-36(30)44;1-41(2)34-13-6-4-10-28(34)31-21-33-30-17-15-24(19-38(30)45-39(33)22-35(31)41)27-12-8-9-25(23-42)40(27)44-36-14-7-5-11-29(36)32-20-26(43-3)16-18-37(32)44;1-41(2)34-10-6-4-8-27(34)31-21-33-29-15-13-25(19-39(29)45-40(33)22-35(31)41)30-18-24(23-42)12-16-37(30)44-36-11-7-5-9-28(36)32-20-26(43-3)14-17-38(32)44;1-41(2)34-10-6-4-8-28(34)31-21-33-30-16-13-25(19-39(30)45-40(33)22-35(31)41)27-15-12-24(23-42)18-38(27)44-36-11-7-5-9-29(36)32-20-26(43-3)14-17-37(32)44/h5-23H,1-2H3;4-18,20-22,24H,19H2,1-2H3;2*4-22H,1-2H3 |
| InChIKey | VNZJNDWEDKRQED-UHFFFAOYSA-N |
| XLogP | 46.40 |
| TPSA | 112.89 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 180 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2368.97 |
| LogP ≤ 5 | 46.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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