C100H123Br7Cl7N28O15P — CID 159898791
4-bromobenzene-1,2-diamine;6-bromo-2,3-dichloroquinoxaline;6-bromo-1,4-dihydroquinoline-2,3-dione;bromomethane;tert-butyl 4-(7-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(3-chloroquinoxalin-2-yl)methanamine;4-chloro-[1,2,4]triazolo[4,3-a]quinoxaline;diethoxymethoxyethane;ethyl 2-oxopropanoate;hydrazine;phosphoryl trichloride (PubChem CID 159898791) has the molecular formula C100H123Br7Cl7N28O15P and a molecular weight of 2795.74 g/mol. Its IUPAC name is 4-bromobenzene-1,2-diamine;6-bromo-2,3-dichloroquinoxaline;6-bromo-1,4-dihydroquinoline-2,3-dione;bromomethane;tert-butyl 4-(7-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(3-chloroquinoxalin-2-yl)methanamine;4-chloro-[1,2,4]triazolo[4,3-a]quinoxaline;diethoxymethoxyethane;ethyl 2-oxopropanoate;hydrazine;phosphoryl trichloride.
| Compound Name | 4-bromobenzene-1,2-diamine;6-bromo-2,3-dichloroquinoxaline;6-bromo-1,4-dihydroquinoline-2,3-dione;bromomethane;tert-butyl 4-(7-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(3-chloroquinoxalin-2-yl)methanamine;4-chloro-[1,2,4]triazolo[4,3-a]quinoxaline;diethoxymethoxyethane;ethyl 2-oxopropanoate;hydrazine;phosphoryl trichloride |
|---|---|
| PubChem CID | 159898791 |
| Molecular Formula | C100H123Br7Cl7N28O15P |
| Molecular Weight | 2795.74 g/mol |
| Exact Mass | 2784.16 |
| IUPAC Name | 4-bromobenzene-1,2-diamine;6-bromo-2,3-dichloroquinoxaline;6-bromo-1,4-dihydroquinoline-2,3-dione;bromomethane;tert-butyl 4-(7-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(3-chloroquinoxalin-2-yl)methanamine;4-chloro-[1,2,4]triazolo[4,3-a]quinoxaline;diethoxymethoxyethane;ethyl 2-oxopropanoate;hydrazine;phosphoryl trichloride |
| SMILES | CBr.CBr.CC(C)(C)OC(=O)N1CCN(c2nc3cc(Br)ccc3n3cnnc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc3ccc(Br)cc3n3cnnc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)C(C)=O.CCOC(OCC)OCC.Clc1nc2ccc(Br)cc2nc1Cl.Clc1nc2ccccc2n2cnnc12.NCc1nc2ccccc2nc1Cl.NN.Nc1ccc(Br)cc1N.O=C1Cc2cc(Br)ccc2NC1=O.O=P(Cl)(Cl)Cl |
| InChI | InChI=1S/2C18H21BrN6O2.C9H6BrNO2.C9H5ClN4.C9H8ClN3.C9H18N2O2.C8H3BrCl2N2.C7H16O3.C6H7BrN2.C5H8O3.2CH3Br.Cl3OP.H4N2/c1-18(2,3)27-17(26)24-8-6-23(7-9-24)15-16-22-20-11-25(16)14-5-4-12(19)10-13(14)21-15;1-18(2,3)27-17(26)24-8-6-23(7-9-24)15-16-22-20-11-25(16)14-10-12(19)4-5-13(14)21-15;10-6-1-2-7-5(3-6)4-8(12)9(13)11-7;10-8-9-13-11-5-14(9)7-4-2-1-3-6(7)12-8;10-9-8(5-11)12-6-3-1-2-4-7(6)13-9;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-4-1-2-5-6(3-4)13-8(11)7(10)12-5;1-4-8-7(9-5-2)10-6-3;7-4-1-2-5(8)6(9)3-4;1-3-8-5(7)4(2)6;2*1-2;1-5(2,3)4;1-2/h2*4-5,10-11H,6-9H2,1-3H3;1-3H,4H2,(H,11,13);1-5H;1-4H,5,11H2;10H,4-7H2,1-3H3;1-3H;7H,4-6H2,1-3H3;1-3H,8-9H2;3H2,1-2H3;2*1H3;;1-2H2 |
| InChIKey | NVRLCRUJQPRIAT-UHFFFAOYSA-N |
| XLogP | 22.69 |
| TPSA | 552.33 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2795.74 |
| LogP ≤ 5 | 22.69 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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