C197H167B3Br6Cl4N13O9P — CID 157424150
N-(2-aminophenyl)-4-bromo-N-phenylbenzamide;4-bromobenzoyl chloride;1-bromo-4-(4-bromophenyl)benzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-[4-(4-bromophenyl)phenyl]-N-phenylnaphthalen-1-amine;2-N-phenylbenzene-1,2-diamine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157424150) has the molecular formula C197H167B3Br6Cl4N13O9P and a molecular weight of 3545.23 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-bromo-N-phenylbenzamide;4-bromobenzoyl chloride;1-bromo-4-(4-bromophenyl)benzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-[4-(4-bromophenyl)phenyl]-N-phenylnaphthalen-1-amine;2-N-phenylbenzene-1,2-diamine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
| Compound Name | N-(2-aminophenyl)-4-bromo-N-phenylbenzamide;4-bromobenzoyl chloride;1-bromo-4-(4-bromophenyl)benzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-[4-(4-bromophenyl)phenyl]-N-phenylnaphthalen-1-amine;2-N-phenylbenzene-1,2-diamine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane |
|---|---|
| PubChem CID | 157424150 |
| Molecular Formula | C197H167B3Br6Cl4N13O9P |
| Molecular Weight | 3545.23 g/mol |
| Exact Mass | 3535.69 |
| IUPAC Name | N-(2-aminophenyl)-4-bromo-N-phenylbenzamide;4-bromobenzoyl chloride;1-bromo-4-(4-bromophenyl)benzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-[4-(4-bromophenyl)phenyl]-N-phenylnaphthalen-1-amine;2-N-phenylbenzene-1,2-diamine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane |
| SMILES | Brc1ccc(-c2ccc(Br)cc2)cc1.Brc1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1.Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Nc1ccccc1N(C(=O)c1ccc(Br)cc1)c1ccccc1.Nc1ccccc1Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=P(Cl)(Cl)Cl.c1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1 |
| InChI | InChI=1S/C47H33N3.C28H20BrN.C25H25BN2O2.C19H15BrN2O.C19H13BrN2.C16H13N.C12H24B2O4.C12H8Br2.C12H12N2.C7H4BrClO.Cl3OP/c1-3-14-40(15-4-1)49(45-21-11-13-38-12-7-8-18-43(38)45)42-32-30-37(31-33-42)35-24-22-34(23-25-35)36-26-28-39(29-27-36)47-48-44-19-9-10-20-46(44)50(47)41-16-5-2-6-17-41;29-24-17-13-21(14-18-24)22-15-19-26(20-16-22)30(25-9-2-1-3-10-25)28-12-6-8-23-7-4-5-11-27(23)28;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;20-15-12-10-14(11-13-15)19(23)22(16-6-2-1-3-7-16)18-9-5-4-8-17(18)21;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-3-1-5(2-4-6)7(9)10;1-5(2,3)4/h1-33H;1-20H;5-17H,1-4H3;1-13H,21H2;1-13H;1-12,17H;1-8H3;1-8H;1-9,14H,13H2;1-4H; |
| InChIKey | BPTLUQFAYOPAMW-UHFFFAOYSA-N |
| XLogP | 57.21 |
| TPSA | 245.87 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 233 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3545.23 |
| LogP ≤ 5 | 57.21 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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