C88H117B3Br4ClF9I10N8O13V- — CID 172960636
5-bromo-2,3-difluorobenzaldehyde;(E)-1-(5-bromo-2,3-difluorophenyl)-N-methoxymethanimine;5-bromo-7-fluoro-1H-indazole;5-bromo-7-fluoro-1-(oxan-2-yl)indazole;carbanide;2,3-difluorobenzaldehyde;3,4-dihydro-2H-pyran;1,1-diiodoethane;ethane;7-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;iodoethane;O-methylhydroxylamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-triiodoethane;triiodovanadium;hydrochloride (PubChem CID 172960636) has the molecular formula C88H117B3Br4ClF9I10N8O13V- and a molecular weight of 3373.42 g/mol. Its IUPAC name is 5-bromo-2,3-difluorobenzaldehyde;(E)-1-(5-bromo-2,3-difluorophenyl)-N-methoxymethanimine;5-bromo-7-fluoro-1H-indazole;5-bromo-7-fluoro-1-(oxan-2-yl)indazole;carbanide;2,3-difluorobenzaldehyde;3,4-dihydro-2H-pyran;1,1-diiodoethane;ethane;7-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;iodoethane;O-methylhydroxylamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-triiodoethane;triiodovanadium;hydrochloride.
| Compound Name | 5-bromo-2,3-difluorobenzaldehyde;(E)-1-(5-bromo-2,3-difluorophenyl)-N-methoxymethanimine;5-bromo-7-fluoro-1H-indazole;5-bromo-7-fluoro-1-(oxan-2-yl)indazole;carbanide;2,3-difluorobenzaldehyde;3,4-dihydro-2H-pyran;1,1-diiodoethane;ethane;7-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;iodoethane;O-methylhydroxylamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-triiodoethane;triiodovanadium;hydrochloride |
|---|---|
| PubChem CID | 172960636 |
| Molecular Formula | C88H117B3Br4ClF9I10N8O13V- |
| Molecular Weight | 3373.42 g/mol |
| Exact Mass | 3368.52 |
| IUPAC Name | 5-bromo-2,3-difluorobenzaldehyde;(E)-1-(5-bromo-2,3-difluorophenyl)-N-methoxymethanimine;5-bromo-7-fluoro-1H-indazole;5-bromo-7-fluoro-1-(oxan-2-yl)indazole;carbanide;2,3-difluorobenzaldehyde;3,4-dihydro-2H-pyran;1,1-diiodoethane;ethane;7-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;iodoethane;O-methylhydroxylamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-triiodoethane;triiodovanadium;hydrochloride |
| SMILES | C1=COCCC1.CC.CC(I)(I)I.CC(I)I.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)c3c(cnn3C3CCCCO3)c2)OC1(C)C.CCI.CCI.CO/N=C/c1cc(Br)cc(F)c1F.CON.Cl.Fc1cc(Br)cc2cn[nH]c12.Fc1cc(Br)cc2cnn(C3CCCCO3)c12.I[V](I)I.O=Cc1cc(Br)cc(F)c1F.O=Cc1cccc(F)c1F.[CH3-] |
| InChI | InChI=1S/C18H24BFN2O3.C12H24B2O4.C12H12BrFN2O.C8H6BrF2NO.C7H3BrF2O.C7H4BrFN2.C7H4F2O.C5H8O.C2H3I3.C2H4I2.2C2H5I.C2H6.CH5NO.CH3.ClH.3HI.V/c1-17(2)18(3,4)25-19(24-17)13-9-12-11-21-22(16(12)14(20)10-13)15-7-5-6-8-23-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-5-8-7-15-16(12(8)10(14)6-9)11-3-1-2-4-17-11;1-13-12-4-5-2-6(9)3-7(10)8(5)11;8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5;8-6-3-1-2-5(4-10)7(6)9;1-2-4-6-5-3-1;1-2(3,4)5;1-2(3)4;2*1-2-3;1-2;1-3-2;;;;;;/h9-11,15H,5-8H2,1-4H3;1-8H3;5-7,11H,1-4H2;2-4H,1H3;1-3H;1-3H,(H,10,11);1-4H;2,4H,1,3,5H2;1H3;2H,1H3;2*2H2,1H3;1-2H3;2H2,1H3;1H3;4*1H;/q;;;;;;;;;;;;;;-1;;;;;+3/p-3/b;;;12-4+;;;;;;;;;;;;;;;; |
| InChIKey | YHBKDMQBYMRGGG-GYVBWOKKSA-K |
| XLogP | 31.97 |
| TPSA | 238.37 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 137 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3373.42 |
| LogP ≤ 5 | 31.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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