C102H126BBr3N26O8 — CID 160500913
acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 160500913) has the molecular formula C102H126BBr3N26O8 and a molecular weight of 2094.83 g/mol. Its IUPAC name is acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
| Compound Name | acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine |
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| PubChem CID | 160500913 |
| Molecular Formula | C102H126BBr3N26O8 |
| Molecular Weight | 2094.83 g/mol |
| Exact Mass | 2090.79 |
| IUPAC Name | acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine |
| SMILES | C/C(=N\C(=O)c1ccccc1-c1nc2cc(Br)ccc2n1C(C)(C)C)N(C)C.CC(=O)O.CC(C)(C)n1c(-c2ccccc2C(N)=O)nc2cc(Br)ccc21.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.COC(C)(OC)N(C)C.Cc1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n[nH]1.Cc1nc(-c2ccccc2-c2nc3cc(Br)ccc3n2C(C)(C)C)n[nH]1.NN |
| InChI | InChI=1S/C24H24N8.C22H25BrN4O.C20H20BrN5.C18H18BrN3O.C10H16BN3O2.C6H15NO2.C2H4O2.H4N2/c1-14-28-21(31-30-14)17-7-5-6-8-18(17)22-29-19-11-15(16-12-26-23(25)27-13-16)9-10-20(19)32(22)24(2,3)4;1-14(26(5)6)24-21(28)17-10-8-7-9-16(17)20-25-18-13-15(23)11-12-19(18)27(20)22(2,3)4;1-12-22-18(25-24-12)14-7-5-6-8-15(14)19-23-16-11-13(21)9-10-17(16)26(19)20(2,3)4;1-18(2,3)22-15-9-8-11(19)10-14(15)21-17(22)13-7-5-4-6-12(13)16(20)23;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-6(8-4,9-5)7(2)3;1-2(3)4;1-2/h5-13H,1-4H3,(H2,25,26,27)(H,28,30,31);7-13H,1-6H3;5-11H,1-4H3,(H,22,24,25);4-10H,1-3H3,(H2,20,23);5-6H,1-4H3,(H2,12,13,14);1-5H3;1H3,(H,3,4);1-2H2/b;24-14+;;;;;; |
| InChIKey | WGYVDKLOMZLASA-FAHZCWBDSA-N |
| XLogP | 19.35 |
| TPSA | 463.28 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2094.83 |
| LogP ≤ 5 | 19.35 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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