C188H223B2Br8N5O4 — CID 158707017
1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)benzene-1,4-diamine;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[9,9-bis(4-octylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2,7-dibromo-9,9-dioctylfluorene (PubChem CID 158707017) has the molecular formula C188H223B2Br8N5O4 and a molecular weight of 3277.74 g/mol. Its IUPAC name is 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)benzene-1,4-diamine;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[9,9-bis(4-octylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2,7-dibromo-9,9-dioctylfluorene.
| Compound Name | 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)benzene-1,4-diamine;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[9,9-bis(4-octylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2,7-dibromo-9,9-dioctylfluorene |
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| PubChem CID | 158707017 |
| Molecular Formula | C188H223B2Br8N5O4 |
| Molecular Weight | 3277.74 g/mol |
| Exact Mass | 3268.11 |
| IUPAC Name | 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)benzene-1,4-diamine;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[9,9-bis(4-octylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2,7-dibromo-9,9-dioctylfluorene |
| SMILES | CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1.CCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(Br)cc1)c1ccc(N(c2ccc(Br)cc2)c2c(C)cc(C(C)(C)C)cc2C)cc1 |
| InChI | InChI=1S/C53H72B2O4.C42H46Br2N2.C37H40Br2.C29H40Br2.C27H25Br2N3/c1-11-13-15-17-19-21-23-39-25-29-41(30-26-39)53(42-31-27-40(28-32-42)24-22-20-18-16-14-12-2)47-37-43(54-56-49(3,4)50(5,6)57-54)33-35-45(47)46-36-34-44(38-48(46)53)55-58-51(7,8)52(9,10)59-55;1-27-23-31(41(5,6)7)24-28(2)39(27)45(35-15-11-33(43)12-16-35)37-19-21-38(22-20-37)46(36-17-13-34(44)14-18-36)40-29(3)25-32(26-30(40)4)42(8,9)10;1-3-5-7-9-11-27-13-17-29(18-14-27)37(30-19-15-28(16-20-30)12-10-8-6-4-2)35-25-31(38)21-23-33(35)34-24-22-32(39)26-36(34)37;1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29;1-2-3-4-5-6-19-7-9-20(10-8-19)25-30-26(21-11-15-23(28)16-12-21)32-27(31-25)22-13-17-24(29)18-14-22/h25-38H,11-24H2,1-10H3;11-26H,1-10H3;13-26H,3-12H2,1-2H3;15-18,21-22H,3-14,19-20H2,1-2H3;7-18H,2-6H2,1H3 |
| InChIKey | IIFUPIWRHVXOMI-UHFFFAOYSA-N |
| XLogP | 57.75 |
| TPSA | 82.07 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 207 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3277.74 |
| LogP ≤ 5 | 57.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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