C286H337BN12O6 — CID 160911297
3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole;3,6-dimethyl-9-octoxycarbazole;3,6-dimethyl-9-octylcarbazole;3,6-dimethyl-9-pentoxycarbazole;3,6-dimethyl-9-(4-pentoxyphenyl)carbazole;3,6-dimethyl-9-pentylcarbazole;2,7-dimethyl-9-phenylcarbazole;3,6-dimethyl-9-phenylcarbazole;9-hexyl-2,7-dimethylcarbazole;9-hexyl-3,6-dimethylcarbazole;2-methyl-9-(4-pentoxyphenyl)carbazole;2,7,9-trimethylcarbazole;3,6,9-trimethylcarbazole (PubChem CID 160911297) has the molecular formula C286H337BN12O6 and a molecular weight of 4049.73 g/mol. Its IUPAC name is 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole;3,6-dimethyl-9-octoxycarbazole;3,6-dimethyl-9-octylcarbazole;3,6-dimethyl-9-pentoxycarbazole;3,6-dimethyl-9-(4-pentoxyphenyl)carbazole;3,6-dimethyl-9-pentylcarbazole;2,7-dimethyl-9-phenylcarbazole;3,6-dimethyl-9-phenylcarbazole;9-hexyl-2,7-dimethylcarbazole;9-hexyl-3,6-dimethylcarbazole;2-methyl-9-(4-pentoxyphenyl)carbazole;2,7,9-trimethylcarbazole;3,6,9-trimethylcarbazole.
| Compound Name | 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole;3,6-dimethyl-9-octoxycarbazole;3,6-dimethyl-9-octylcarbazole;3,6-dimethyl-9-pentoxycarbazole;3,6-dimethyl-9-(4-pentoxyphenyl)carbazole;3,6-dimethyl-9-pentylcarbazole;2,7-dimethyl-9-phenylcarbazole;3,6-dimethyl-9-phenylcarbazole;9-hexyl-2,7-dimethylcarbazole;9-hexyl-3,6-dimethylcarbazole;2-methyl-9-(4-pentoxyphenyl)carbazole;2,7,9-trimethylcarbazole;3,6,9-trimethylcarbazole |
|---|---|
| PubChem CID | 160911297 |
| Molecular Formula | C286H337BN12O6 |
| Molecular Weight | 4049.73 g/mol |
| Exact Mass | 4046.65 |
| IUPAC Name | 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole;3,6-dimethyl-9-octoxycarbazole;3,6-dimethyl-9-octylcarbazole;3,6-dimethyl-9-pentoxycarbazole;3,6-dimethyl-9-(4-pentoxyphenyl)carbazole;3,6-dimethyl-9-pentylcarbazole;2,7-dimethyl-9-phenylcarbazole;3,6-dimethyl-9-phenylcarbazole;9-hexyl-2,7-dimethylcarbazole;9-hexyl-3,6-dimethylcarbazole;2-methyl-9-(4-pentoxyphenyl)carbazole;2,7,9-trimethylcarbazole;3,6,9-trimethylcarbazole |
| SMILES | CCCCCCCCOc1cc2c(cc1C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(C)c(OCCCCCCCC)cc1-2.CCCCCCCCOn1c2ccc(C)cc2c2cc(C)ccc21.CCCCCCCCn1c2ccc(C)cc2c2cc(C)ccc21.CCCCCCn1c2cc(C)ccc2c2ccc(C)cc21.CCCCCCn1c2ccc(C)cc2c2cc(C)ccc21.CCCCCOc1ccc(-n2c3ccc(C)cc3c3cc(C)ccc32)cc1.CCCCCOc1ccc(-n2c3ccccc3c3ccc(C)cc32)cc1.CCCCCOn1c2ccc(C)cc2c2cc(C)ccc21.CCCCCn1c2ccc(C)cc2c2cc(C)ccc21.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccccc1.Cc1ccc2c(c1)c1cc(C)ccc1n2C.Cc1ccc2c3ccc(C)cc3n(-c3ccccc3)c2c1.Cc1ccc2c3ccc(C)cc3n(C)c2c1 |
| InChI | InChI=1S/C45H67BO2.C25H27NO.C24H25NO.C22H29NO.C22H29N.2C20H17N.2C20H25N.C19H23NO.C19H23N.2C15H15N/c1-11-13-15-17-19-21-23-47-43-29-39-40-30-44(48-24-22-20-18-16-14-12-2)35(10)26-42(40)46(41(39)25-34(43)9)45-37(32(5)6)27-36(31(3)4)28-38(45)33(7)8;1-4-5-6-15-27-21-11-9-20(10-12-21)26-24-13-7-18(2)16-22(24)23-17-19(3)8-14-25(23)26;1-3-4-7-16-26-20-13-11-19(12-14-20)25-23-9-6-5-8-21(23)22-15-10-18(2)17-24(22)25;1-4-5-6-7-8-9-14-24-23-21-12-10-17(2)15-19(21)20-16-18(3)11-13-22(20)23;1-4-5-6-7-8-9-14-23-21-12-10-17(2)15-19(21)20-16-18(3)11-13-22(20)23;1-14-8-10-19-17(12-14)18-13-15(2)9-11-20(18)21(19)16-6-4-3-5-7-16;1-14-8-10-17-18-11-9-15(2)13-20(18)21(19(17)12-14)16-6-4-3-5-7-16;1-4-5-6-7-12-21-19-10-8-15(2)13-17(19)18-14-16(3)9-11-20(18)21;1-4-5-6-7-12-21-19-13-15(2)8-10-17(19)18-11-9-16(3)14-20(18)21;1-4-5-6-11-21-20-18-9-7-14(2)12-16(18)17-13-15(3)8-10-19(17)20;1-4-5-6-11-20-18-9-7-14(2)12-16(18)17-13-15(3)8-10-19(17)20;1-10-4-6-14-12(8-10)13-9-11(2)5-7-15(13)16(14)3;1-10-4-6-12-13-7-5-11(2)9-15(13)16(3)14(12)8-10/h25-33H,11-24H2,1-10H3;7-14,16-17H,4-6,15H2,1-3H3;5-6,8-15,17H,3-4,7,16H2,1-2H3;10-13,15-16H,4-9,14H2,1-3H3;10-13,15-16H,4-9,14H2,1-3H3;2*3-13H,1-2H3;2*8-11,13-14H,4-7,12H2,1-3H3;7-10,12-13H,4-6,11H2,1-3H3;7-10,12-13H,4-6,11H2,1-3H3;2*4-9H,1-3H3 |
| InChIKey | SQUXPQQZOOMSLH-UHFFFAOYSA-N |
| XLogP | 79.56 |
| TPSA | 114.54 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 68 |
| Heavy Atoms | 305 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4049.73 |
| LogP ≤ 5 | 79.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|