C237H146N12O3S3 — CID 159088161
4-(9,9-dimethylfluoren-2-yl)-2-(3-naphtho[1,2-b][1]benzofuran-2-ylphenyl)quinazoline;4-naphthalen-1-yl-2-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)quinazoline;2-(3-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-4-phenylbenzo[h]quinazoline;2-(3-naphtho[3,2-b][1]benzofuran-8-ylphenyl)-4-phenylquinazoline;3-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)-1-phenylbenzo[f]quinazoline;2-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)-4-phenylquinazoline (PubChem CID 159088161) has the molecular formula C237H146N12O3S3 and a molecular weight of 3306.06 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-2-(3-naphtho[1,2-b][1]benzofuran-2-ylphenyl)quinazoline;4-naphthalen-1-yl-2-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)quinazoline;2-(3-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-4-phenylbenzo[h]quinazoline;2-(3-naphtho[3,2-b][1]benzofuran-8-ylphenyl)-4-phenylquinazoline;3-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)-1-phenylbenzo[f]quinazoline;2-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)-4-phenylquinazoline.
| Compound Name | 4-(9,9-dimethylfluoren-2-yl)-2-(3-naphtho[1,2-b][1]benzofuran-2-ylphenyl)quinazoline;4-naphthalen-1-yl-2-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)quinazoline;2-(3-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-4-phenylbenzo[h]quinazoline;2-(3-naphtho[3,2-b][1]benzofuran-8-ylphenyl)-4-phenylquinazoline;3-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)-1-phenylbenzo[f]quinazoline;2-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)-4-phenylquinazoline |
|---|---|
| PubChem CID | 159088161 |
| Molecular Formula | C237H146N12O3S3 |
| Molecular Weight | 3306.06 g/mol |
| Exact Mass | 3303.08 |
| IUPAC Name | 4-(9,9-dimethylfluoren-2-yl)-2-(3-naphtho[1,2-b][1]benzofuran-2-ylphenyl)quinazoline;4-naphthalen-1-yl-2-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)quinazoline;2-(3-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-4-phenylbenzo[h]quinazoline;2-(3-naphtho[3,2-b][1]benzofuran-8-ylphenyl)-4-phenylquinazoline;3-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)-1-phenylbenzo[f]quinazoline;2-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)-4-phenylquinazoline |
| SMILES | CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5ccc6ccc7c8ccccc8oc7c6c5)c4)nc4ccccc34)cc21.c1cc(-c2ccc3cc4c(cc3c2)sc2ccccc24)cc(-c2nc(-c3cccc4ccccc34)c3ccccc3n2)c1.c1ccc(-c2nc(-c3cccc(-c4ccc5cc6c(cc5c4)oc4ccccc46)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-c3cccc(-c4ccc5cc6c(cc5c4)sc4ccccc46)c3)nc3ccc4ccccc4c23)cc1.c1ccc(-c2nc(-c3cccc(-c4ccc5cc6c(cc5c4)sc4ccccc46)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-c3cccc(-c4ccc5ccc6c7ccccc7oc6c5c4)c3)nc3c2ccc2ccccc23)cc1 |
| InChI | InChI=1S/C45H30N2O.C40H24N2O.2C40H24N2S.C36H22N2O.C36H22N2S/c1-45(2)38-15-6-3-12-32(38)33-22-21-30(26-39(33)45)42-36-14-4-7-16-40(36)46-44(47-42)31-11-9-10-28(24-31)29-19-18-27-20-23-35-34-13-5-8-17-41(34)48-43(35)37(27)25-29;1-2-10-27(11-3-1)37-34-22-20-25-9-4-5-14-31(25)38(34)42-40(41-37)30-13-8-12-28(23-30)29-18-17-26-19-21-33-32-15-6-7-16-36(32)43-39(33)35(26)24-29;1-2-13-31-25(9-1)10-8-16-33(31)39-34-15-3-5-17-36(34)41-40(42-39)29-12-7-11-26(21-29)27-19-20-28-23-35-32-14-4-6-18-37(32)43-38(35)24-30(28)22-27;1-2-10-26(11-3-1)39-38-32-14-5-4-9-25(32)19-20-35(38)41-40(42-39)30-13-8-12-27(21-30)28-17-18-29-23-34-33-15-6-7-16-36(33)43-37(34)24-31(29)22-28;2*1-2-9-23(10-3-1)35-30-14-4-6-15-32(30)37-36(38-35)27-12-8-11-24(19-27)25-17-18-26-21-31-29-13-5-7-16-33(29)39-34(31)22-28(26)20-25/h3-26H,1-2H3;3*1-24H;2*1-22H |
| InChIKey | KBSGTTJZCWUAQX-UHFFFAOYSA-N |
| XLogP | 65.27 |
| TPSA | 194.10 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 255 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3306.06 |
| LogP ≤ 5 | 65.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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