C277H170N2OS6 — CID 158599422
1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole;2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole (PubChem CID 158599422) has the molecular formula C277H170N2OS6 and a molecular weight of 3734.82 g/mol. Its IUPAC name is 1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole;2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole.
| Compound Name | 1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole;2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole |
|---|---|
| PubChem CID | 158599422 |
| Molecular Formula | C277H170N2OS6 |
| Molecular Weight | 3734.82 g/mol |
| Exact Mass | 3731.16 |
| IUPAC Name | 1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole;2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole |
| SMILES | c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3c5ccccc5ccc43)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc5ccccc5cc34)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc4sc5c6ccccc6ccc5c4c3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc4sc5cc6ccccc6cc5c4c3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5sc6c7ccccc7ccc6c5c4)c3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5sc6cc7ccccc7cc6c5c4)c3)c3ccccc23)cc1.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc34)cc2)cc1 |
| InChI | InChI=1S/C49H30N2O.2C42H26S.4C36H22S/c1-2-12-32(13-3-1)49-50-43-20-10-11-21-44(43)51(49)36-25-22-31(23-26-36)47-37-16-6-8-18-39(37)48(40-19-9-7-17-38(40)47)35-24-27-45-41(29-35)42-28-33-14-4-5-15-34(33)30-46(42)52-45;1-2-12-28(13-3-1)40-33-17-6-8-19-35(33)41(36-20-9-7-18-34(36)40)31-15-10-14-29(25-31)30-22-24-39-38(26-30)37-23-21-27-11-4-5-16-32(27)42(37)43-39;1-2-11-27(12-3-1)41-33-17-6-8-19-35(33)42(36-20-9-7-18-34(36)41)32-16-10-15-28(23-32)31-21-22-39-37(25-31)38-24-29-13-4-5-14-30(29)26-40(38)43-39;1-2-11-24(12-3-1)34-28-14-6-8-16-30(28)35(31-17-9-7-15-29(31)34)25-19-20-27-32-21-18-23-10-4-5-13-26(23)36(32)37-33(27)22-25;1-2-11-24(12-3-1)34-27-14-6-8-16-29(27)35(30-17-9-7-15-28(30)34)25-19-21-33-32(22-25)31-20-18-23-10-4-5-13-26(23)36(31)37-33;1-2-10-23(11-3-1)35-27-14-6-8-16-29(27)36(30-17-9-7-15-28(30)35)26-18-19-33-31(21-26)32-20-24-12-4-5-13-25(24)22-34(32)37-33;1-2-10-23(11-3-1)35-28-14-6-8-16-30(28)36(31-17-9-7-15-29(31)35)26-18-19-27-32-20-24-12-4-5-13-25(24)21-34(32)37-33(27)22-26/h1-30H;2*1-26H;4*1-22H |
| InChIKey | HVLHOYNTXWDLTL-UHFFFAOYSA-N |
| XLogP | 81.81 |
| TPSA | 30.96 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 286 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3734.82 |
| LogP ≤ 5 | 81.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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