C146H131B4Br5IN7O8 — CID 158025750
1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-iodobenzene;9-[4-(4-bromophenyl)phenyl]carbazole;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;9H-carbazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;9-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158025750) has the molecular formula C146H131B4Br5IN7O8 and a molecular weight of 2681.37 g/mol. Its IUPAC name is 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-iodobenzene;9-[4-(4-bromophenyl)phenyl]carbazole;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;9H-carbazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;9-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
| Compound Name | 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-iodobenzene;9-[4-(4-bromophenyl)phenyl]carbazole;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;9H-carbazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;9-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane |
|---|---|
| PubChem CID | 158025750 |
| Molecular Formula | C146H131B4Br5IN7O8 |
| Molecular Weight | 2681.37 g/mol |
| Exact Mass | 2675.54 |
| IUPAC Name | 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-iodobenzene;9-[4-(4-bromophenyl)phenyl]carbazole;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;9H-carbazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;9-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane |
| SMILES | Brc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc1.Brc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.Brc1ccc(-c2ccc(Br)cc2)cc1.Brc1ccc(I)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.c1ccc2c(c1)[nH]c1ccccc12 |
| InChI | InChI=1S/C30H28BNO2.C25H25BN2O2.C25H17BrN2.C24H16BrN.C12H24B2O4.C12H8Br2.C12H9N.C6H4BrI/c1-29(2)30(3,4)34-31(33-29)23-17-13-21(14-18-23)22-15-19-24(20-16-22)32-27-11-7-5-9-25(27)26-10-6-8-12-28(26)32;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;26-21-16-14-19(15-17-21)18-10-12-20(13-11-18)25-27-23-8-4-5-9-24(23)28(25)22-6-2-1-3-7-22;25-19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-23-7-3-1-5-21(23)22-6-2-4-8-24(22)26;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;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;7-5-1-3-6(8)4-2-5/h5-20H,1-4H3;5-17H,1-4H3;1-17H;1-16H;1-8H3;1-8H;1-8,13H;1-4H |
| InChIKey | FGOWLINSYSSESN-UHFFFAOYSA-N |
| XLogP | 39.58 |
| TPSA | 135.13 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 171 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2681.37 |
| LogP ≤ 5 | 39.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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