C231H183B3Br3N9O9 — CID 161241442
3-[3-(3-bromo-5-dibenzofuran-4-ylphenyl)phenyl]-N,N-diphenylaniline;3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]-N,N-diphenylaniline;2-dibenzofuran-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-(3,5-dibromophenyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;methane;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile;N,N,3-triphenylaniline (PubChem CID 161241442) has the molecular formula C231H183B3Br3N9O9 and a molecular weight of 3501.21 g/mol. Its IUPAC name is 3-[3-(3-bromo-5-dibenzofuran-4-ylphenyl)phenyl]-N,N-diphenylaniline;3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]-N,N-diphenylaniline;2-dibenzofuran-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-(3,5-dibromophenyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;methane;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile;N,N,3-triphenylaniline.
| Compound Name | 3-[3-(3-bromo-5-dibenzofuran-4-ylphenyl)phenyl]-N,N-diphenylaniline;3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]-N,N-diphenylaniline;2-dibenzofuran-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-(3,5-dibromophenyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;methane;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile;N,N,3-triphenylaniline |
|---|---|
| PubChem CID | 161241442 |
| Molecular Formula | C231H183B3Br3N9O9 |
| Molecular Weight | 3501.21 g/mol |
| Exact Mass | 3496.20 |
| IUPAC Name | 3-[3-(3-bromo-5-dibenzofuran-4-ylphenyl)phenyl]-N,N-diphenylaniline;3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]-N,N-diphenylaniline;2-dibenzofuran-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-(3,5-dibromophenyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;methane;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile;N,N,3-triphenylaniline |
| SMILES | Brc1cc(-c2cccc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)c2)cc(-c2cccc3c2oc2ccccc23)c1.Brc1cc(Br)cc(-c2cccc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)c2)c1.C.CC1(C)OB(c2ccc3c4ccccc4n(-c4ccc(C#N)cc4)c3c2)OC1(C)C.CC1(C)OB(c2cccc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)c2)OC1(C)C.CC1(C)OB(c2cccc3c2oc2ccccc23)OC1(C)C.[C-]#[N+]c1ccc(-n2c3ccccc3c3ccc(-c4cc(-c5cccc(-c6cccc(N(c7ccccc7)c7ccccc7)c6)c5)cc(-c5cccc6c5oc5ccccc56)c4)cc32)cc1.c1ccc(-c2cccc(N(c3ccccc3)c3ccccc3)c2)cc1 |
| InChI | InChI=1S/C61H39N3O.C42H28BrNO.C30H30BNO2.C30H21Br2N.C25H23BN2O2.C24H19N.C18H19BO3.CH4/c1-62-48-30-32-51(33-31-48)64-58-27-10-8-23-54(58)55-34-29-44(40-59(55)64)46-36-45(37-47(38-46)53-25-14-26-57-56-24-9-11-28-60(56)65-61(53)57)42-16-12-15-41(35-42)43-17-13-22-52(39-43)63(49-18-4-2-5-19-49)50-20-6-3-7-21-50;43-34-26-32(25-33(27-34)38-21-11-22-40-39-20-7-8-23-41(39)45-42(38)40)30-13-9-12-29(24-30)31-14-10-19-37(28-31)44(35-15-3-1-4-16-35)36-17-5-2-6-18-36;1-29(2)30(3,4)34-31(33-29)25-15-11-13-23(21-25)24-14-12-20-28(22-24)32(26-16-7-5-8-17-26)27-18-9-6-10-19-27;31-26-18-25(19-27(32)21-26)23-10-7-9-22(17-23)24-11-8-16-30(20-24)33(28-12-3-1-4-13-28)29-14-5-2-6-15-29;1-24(2)25(3,4)30-26(29-24)18-11-14-21-20-7-5-6-8-22(20)28(23(21)15-18)19-12-9-17(16-27)10-13-19;1-4-11-20(12-5-1)21-13-10-18-24(19-21)25(22-14-6-2-7-15-22)23-16-8-3-9-17-23;1-17(2)18(3,4)22-19(21-17)14-10-7-9-13-12-8-5-6-11-15(12)20-16(13)14;/h2-40H;1-28H;5-22H,1-4H3;1-21H;5-15H,1-4H3;1-19H;5-11H,1-4H3;1H4 |
| InChIKey | VABCDRGFWZUIJT-UHFFFAOYSA-N |
| XLogP | 63.63 |
| TPSA | 149.01 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 255 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3501.21 |
| LogP ≤ 5 | 63.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|