C201H144BBr5FN25O9 — CID 159221638
1-(2-amino-4-bromophenyl)-3-phenylbenzimidazol-2-one;4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3-phenylbenzimidazol-2-one;3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-fluoren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;3-phenyl-1H-benzimidazol-2-one (PubChem CID 159221638) has the molecular formula C201H144BBr5FN25O9 and a molecular weight of 3482.86 g/mol. Its IUPAC name is 1-(2-amino-4-bromophenyl)-3-phenylbenzimidazol-2-one;4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3-phenylbenzimidazol-2-one;3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-fluoren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;3-phenyl-1H-benzimidazol-2-one.
| Compound Name | 1-(2-amino-4-bromophenyl)-3-phenylbenzimidazol-2-one;4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3-phenylbenzimidazol-2-one;3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-fluoren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;3-phenyl-1H-benzimidazol-2-one |
|---|---|
| PubChem CID | 159221638 |
| Molecular Formula | C201H144BBr5FN25O9 |
| Molecular Weight | 3482.86 g/mol |
| Exact Mass | 3475.76 |
| IUPAC Name | 1-(2-amino-4-bromophenyl)-3-phenylbenzimidazol-2-one;4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3-phenylbenzimidazol-2-one;3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-fluoren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;3-phenyl-1H-benzimidazol-2-one |
| SMILES | Brc1ccc2c(c1)nc1n(-c3ccccc3)c3ccccc3n21.Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.C.CC1(C)OB(c2ccc3c(c2)-c2ccccc2C3)OC1(C)C.Nc1cc(Br)ccc1-n1c(=O)n(-c2ccccc2)c2ccccc21.O=[N+]([O-])c1cc(Br)ccc1F.O=c1[nH]c2ccccc2n1-c1ccccc1.O=c1n(-c2ccccc2)c2ccccc2n1-c1ccc(Br)cc1[N+](=O)[O-].c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(C4c5ccccc5-c5cc(-c6ccc7c(c6)nc6n(-c8ccccc8)c8ccccc8n76)ccc54)c3)n2)cc1.c1ccc(-n2c3ccccc3n3c4ccc(-c5ccc6[nH]c7ccccc7c6c5)cc4nc23)cc1 |
| InChI | InChI=1S/C53H34N6.C31H20N4.C21H14BrN3.C19H21BO2.C19H12BrN3O3.C19H14BrN3O.C19H12BrN3.C13H10N2O.C6H3BrFNO2.CH4/c1-4-15-34(16-5-1)50-55-51(35-17-6-2-7-18-35)57-52(56-50)39-20-14-19-38(31-39)49-42-24-11-10-23-41(42)44-32-36(27-29-43(44)49)37-28-30-46-45(33-37)54-53-58(40-21-8-3-9-22-40)47-25-12-13-26-48(47)59(46)53;1-2-8-22(9-3-1)34-29-12-6-7-13-30(29)35-28-17-15-21(19-27(28)33-31(34)35)20-14-16-26-24(18-20)23-10-4-5-11-25(23)32-26;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16;1-18(2)19(3,4)22-20(21-18)15-10-9-14-11-13-7-5-6-8-16(13)17(14)12-15;20-13-10-11-17(18(12-13)23(25)26)22-16-9-5-4-8-15(16)21(19(22)24)14-6-2-1-3-7-14;20-13-10-11-16(15(21)12-13)23-18-9-5-4-8-17(18)22(19(23)24)14-6-2-1-3-7-14;20-13-10-11-16-15(12-13)21-19-22(14-6-2-1-3-7-14)17-8-4-5-9-18(17)23(16)19;16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10;7-4-1-2-5(8)6(3-4)9(10)11;/h1-33,49H;1-19,32H;1-14H;5-10,12H,11H2,1-4H3;1-12H;1-12H,21H2;1-12H;1-9H,(H,14,16);1-3H;1H4 |
| InChIKey | KRTOLPRBYRQTPH-UHFFFAOYSA-N |
| XLogP | 48.59 |
| TPSA | 382.23 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 242 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3482.86 |
| LogP ≤ 5 | 48.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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