C236H142N12O4S3 — CID 158311838
2-dibenzofuran-1-yl-3-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)quinoxaline;2-naphthalen-2-yl-3-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)quinoxaline;2-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-3-phenylbenzo[f]quinoxaline;2-(3-naphtho[7,6-b][1]benzofuran-7-ylphenyl)-3-phenylquinoxaline;2-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)-3-(4-phenylphenyl)quinoxaline;2-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)-3-phenylquinoxaline (PubChem CID 158311838) has the molecular formula C236H142N12O4S3 and a molecular weight of 3306.01 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-3-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)quinoxaline;2-naphthalen-2-yl-3-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)quinoxaline;2-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-3-phenylbenzo[f]quinoxaline;2-(3-naphtho[7,6-b][1]benzofuran-7-ylphenyl)-3-phenylquinoxaline;2-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)-3-(4-phenylphenyl)quinoxaline;2-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)-3-phenylquinoxaline.
| Compound Name | 2-dibenzofuran-1-yl-3-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)quinoxaline;2-naphthalen-2-yl-3-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)quinoxaline;2-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-3-phenylbenzo[f]quinoxaline;2-(3-naphtho[7,6-b][1]benzofuran-7-ylphenyl)-3-phenylquinoxaline;2-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)-3-(4-phenylphenyl)quinoxaline;2-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)-3-phenylquinoxaline |
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| PubChem CID | 158311838 |
| Molecular Formula | C236H142N12O4S3 |
| Molecular Weight | 3306.01 g/mol |
| Exact Mass | 3303.04 |
| IUPAC Name | 2-dibenzofuran-1-yl-3-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)quinoxaline;2-naphthalen-2-yl-3-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)quinoxaline;2-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-3-phenylbenzo[f]quinoxaline;2-(3-naphtho[7,6-b][1]benzofuran-7-ylphenyl)-3-phenylquinoxaline;2-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)-3-(4-phenylphenyl)quinoxaline;2-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)-3-phenylquinoxaline |
| SMILES | c1cc(-c2nc3ccccc3nc2-c2cccc3oc4ccccc4c23)cc(-c2cccc3cc4c(cc23)sc2ccccc24)c1.c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3cccc(-c4cccc5cc6c(cc45)sc4ccccc46)c3)cc2)cc1.c1ccc(-c2nc3ccc4ccccc4c3nc2-c2ccc(-c3cccc4ccc5c6ccccc6oc5c34)cc2)cc1.c1ccc(-c2nc3ccccc3nc2-c2cccc(-c3cccc4cc5c(cc34)oc3ccccc35)c2)cc1.c1ccc(-c2nc3ccccc3nc2-c2cccc(-c3cccc4cc5c(cc34)sc3ccccc35)c2)cc1.c1ccc2cc(-c3nc4ccccc4nc3-c3ccc(-c4cccc5ccc6c7ccccc7oc6c45)cc3)ccc2c1 |
| InChI | InChI=1S/C42H24N2OS.C42H26N2S.2C40H24N2O.C36H22N2O.C36H22N2S/c1-5-19-36-30(14-1)40-31(16-9-20-37(40)45-36)42-41(43-34-17-3-4-18-35(34)44-42)27-12-7-10-25(22-27)28-15-8-11-26-23-33-29-13-2-6-21-38(29)46-39(33)24-32(26)28;1-2-10-27(11-3-1)28-20-22-29(23-21-28)41-42(44-38-18-6-5-17-37(38)43-41)32-14-8-12-30(24-32)33-16-9-13-31-25-36-34-15-4-7-19-39(34)45-40(36)26-35(31)33;1-2-9-29-24-30(21-16-25(29)8-1)39-38(41-34-13-4-5-14-35(34)42-39)28-19-17-26(18-20-28)31-12-7-10-27-22-23-33-32-11-3-6-15-36(32)43-40(33)37(27)31;1-2-10-28(11-3-1)37-38(42-39-31-13-5-4-9-25(31)22-24-34(39)41-37)29-19-17-26(18-20-29)30-15-8-12-27-21-23-33-32-14-6-7-16-35(32)43-40(33)36(27)30;2*1-2-10-23(11-3-1)35-36(38-32-18-6-5-17-31(32)37-35)26-14-8-12-24(20-26)27-16-9-13-25-21-30-28-15-4-7-19-33(28)39-34(30)22-29(25)27/h1-24H;1-26H;2*1-24H;2*1-22H |
| InChIKey | GNTRQNCKBDRDOG-UHFFFAOYSA-N |
| XLogP | 65.38 |
| TPSA | 207.24 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 255 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3306.01 |
| LogP ≤ 5 | 65.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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