C189H202B3Br5N4O6 — CID 161208759
N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid (PubChem CID 161208759) has the molecular formula C189H202B3Br5N4O6 and a molecular weight of 3057.67 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid.
| Compound Name | N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid |
|---|---|
| PubChem CID | 161208759 |
| Molecular Formula | C189H202B3Br5N4O6 |
| Molecular Weight | 3057.67 g/mol |
| Exact Mass | 3051.18 |
| IUPAC Name | N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid |
| SMILES | Brc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)CC3)cc1.Brc1ccccc1.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.CCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(-c7ccc(N(c8ccc(-c9ccccc9)cc8)c8ccc9c(c8)CC9)cc7)ccc5-6)cc4)c4ccc(C(C)CC)cc4)cc3)cc21.CCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.OB(O)c1ccccc1 |
| InChI | InChI=1S/C104H110N2.C31H44B2O4.C22H21Br2N.C20H15Br2N.C6H7BO2.C6H5Br/c1-7-12-16-26-66-103(67-27-17-13-8-2)99-71-85(78-32-24-21-25-33-78)47-62-95(99)96-63-48-86(72-100(96)103)81-40-55-90(56-41-81)105(89-51-36-76(37-52-89)75(6)11-5)91-57-42-82(43-58-91)87-49-64-97-98-65-50-88(74-102(98)104(101(97)73-87,68-28-18-14-9-3)69-29-19-15-10-4)83-44-59-93(60-45-83)106(94-61-46-80-34-35-84(80)70-94)92-53-38-79(39-54-92)77-30-22-20-23-31-77;1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22;21-16-4-9-18(10-5-16)23(19-11-6-17(22)7-12-19)20-8-3-14-1-2-15(14)13-20;8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h20-25,30-33,36-65,70-75H,7-19,26-29,34-35,66-69H2,1-6H3;13-16,23-24H,3-12,17-22H2,1-2H3;4-16H,3H2,1-2H3;3-13H,1-2H2;1-5,8-9H;1-5H |
| InChIKey | UVYLVAOHOLAIEJ-UHFFFAOYSA-N |
| XLogP | 53.94 |
| TPSA | 90.34 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 207 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3057.67 |
| LogP ≤ 5 | 53.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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