C142H118B3Br3I2N8O7 — CID 159210970
4-bromobenzaldehyde;2-bromo-1,10-phenanthroline;3-(4-bromophenyl)-1-phenylbenzo[f]quinoline;ethynylbenzene;molecular iodine;naphthalen-2-amine;2-[4-(1-phenylbenzo[f]quinolin-3-yl)phenyl]-1,10-phenanthroline;1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159210970) has the molecular formula C142H118B3Br3I2N8O7 and a molecular weight of 2574.51 g/mol. Its IUPAC name is 4-bromobenzaldehyde;2-bromo-1,10-phenanthroline;3-(4-bromophenyl)-1-phenylbenzo[f]quinoline;ethynylbenzene;molecular iodine;naphthalen-2-amine;2-[4-(1-phenylbenzo[f]quinolin-3-yl)phenyl]-1,10-phenanthroline;1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
| Compound Name | 4-bromobenzaldehyde;2-bromo-1,10-phenanthroline;3-(4-bromophenyl)-1-phenylbenzo[f]quinoline;ethynylbenzene;molecular iodine;naphthalen-2-amine;2-[4-(1-phenylbenzo[f]quinolin-3-yl)phenyl]-1,10-phenanthroline;1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane |
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| PubChem CID | 159210970 |
| Molecular Formula | C142H118B3Br3I2N8O7 |
| Molecular Weight | 2574.51 g/mol |
| Exact Mass | 2570.50 |
| IUPAC Name | 4-bromobenzaldehyde;2-bromo-1,10-phenanthroline;3-(4-bromophenyl)-1-phenylbenzo[f]quinoline;ethynylbenzene;molecular iodine;naphthalen-2-amine;2-[4-(1-phenylbenzo[f]quinolin-3-yl)phenyl]-1,10-phenanthroline;1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane |
| SMILES | Brc1ccc(-c2cc(-c3ccccc3)c3c(ccc4ccccc43)n2)cc1.Brc1ccc2ccc3cccnc3c2n1.C#Cc1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3cc(-c4ccccc4)c4c(ccc5ccccc54)n3)cc2)OC1(C)C.II.Nc1ccc2ccccc2c1.O=Cc1ccc(Br)cc1.c1ccc(-c2cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)nc3ccc4ccccc4c23)cc1 |
| InChI | InChI=1S/C37H23N3.C31H28BNO2.C25H16BrN.C12H24B2O4.C12H7BrN2.C10H9N.C8H6.C7H5BrO.I2/c1-2-7-24(8-3-1)31-23-34(39-33-21-18-25-9-4-5-11-30(25)35(31)33)27-14-12-26(13-15-27)32-20-19-29-17-16-28-10-6-22-38-36(28)37(29)40-32;1-30(2)31(3,4)35-32(34-30)24-17-14-23(15-18-24)28-20-26(21-10-6-5-7-11-21)29-25-13-9-8-12-22(25)16-19-27(29)33-28;26-20-13-10-19(11-14-20)24-16-22(17-6-2-1-3-7-17)25-21-9-5-4-8-18(21)12-15-23(25)27-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-8-6-4-3-5-7-8;8-7-3-1-6(5-9)2-4-7;1-2/h1-23H;5-20H,1-4H3;1-16H;1-8H3;1-7H;1-7H,11H2;1,3-7H;1-5H; |
| InChIKey | KQMIYGKUHIRSJW-UHFFFAOYSA-N |
| XLogP | 37.91 |
| TPSA | 188.70 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 165 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2574.51 |
| LogP ≤ 5 | 37.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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