C107H104BBr4IK2N26NaO12P — CID 160623047
dipotassium;sodium;3-bromo-6-ethynylquinoline;3-bromo-6-[2-(6-methyl-2-pyridinyl)ethynyl]quinoline;3-bromo-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]quinoline;3-bromoquinoline-6-carbaldehyde;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;1-diazo-1-dimethoxyphosphorylpropan-2-one;hydride;2-iodo-6-methylpyridine;N-methyl-2-[4-[6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]ethanamine;oxido formate;azide (PubChem CID 160623047) has the molecular formula C107H104BBr4IK2N26NaO12P and a molecular weight of 2535.67 g/mol. Its IUPAC name is dipotassium;sodium;3-bromo-6-ethynylquinoline;3-bromo-6-[2-(6-methyl-2-pyridinyl)ethynyl]quinoline;3-bromo-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]quinoline;3-bromoquinoline-6-carbaldehyde;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;1-diazo-1-dimethoxyphosphorylpropan-2-one;hydride;2-iodo-6-methylpyridine;N-methyl-2-[4-[6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]ethanamine;oxido formate;azide.
| Compound Name | dipotassium;sodium;3-bromo-6-ethynylquinoline;3-bromo-6-[2-(6-methyl-2-pyridinyl)ethynyl]quinoline;3-bromo-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]quinoline;3-bromoquinoline-6-carbaldehyde;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;1-diazo-1-dimethoxyphosphorylpropan-2-one;hydride;2-iodo-6-methylpyridine;N-methyl-2-[4-[6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]ethanamine;oxido formate;azide |
|---|---|
| PubChem CID | 160623047 |
| Molecular Formula | C107H104BBr4IK2N26NaO12P |
| Molecular Weight | 2535.67 g/mol |
| Exact Mass | 2530.31 |
| IUPAC Name | dipotassium;sodium;3-bromo-6-ethynylquinoline;3-bromo-6-[2-(6-methyl-2-pyridinyl)ethynyl]quinoline;3-bromo-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]quinoline;3-bromoquinoline-6-carbaldehyde;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;1-diazo-1-dimethoxyphosphorylpropan-2-one;hydride;2-iodo-6-methylpyridine;N-methyl-2-[4-[6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]ethanamine;oxido formate;azide |
| SMILES | C#Cc1ccc2ncc(Br)cc2c1.CN(CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1)C(=O)OC(C)(C)C.CNCCn1cc(-c2cnc3ccc(-c4n[nH]nc4-c4cccc(C)n4)cc3c2)cn1.COP(=O)(OC)C(=[N+]=[N-])C(C)=O.Cc1cccc(-c2n[nH]nc2-c2ccc3ncc(Br)cc3c2)n1.Cc1cccc(C#Cc2ccc3ncc(Br)cc3c2)n1.Cc1cccc(I)n1.O=CO[O-].O=Cc1ccc2ncc(Br)cc2c1.[H-].[K+].[K+].[N-]=[N+]=[N-].[Na+] |
| InChI | InChI=1S/C23H22N8.C17H30BN3O4.C17H12BrN5.C17H11BrN2.C11H6BrN.C10H6BrNO.C6H6IN.C5H9N2O4P.CH2O3.2K.N3.Na.H/c1-15-4-3-5-21(27-15)23-22(28-30-29-23)16-6-7-20-17(10-16)11-18(12-25-20)19-13-26-31(14-19)9-8-24-2;1-15(2,3)23-14(22)20(8)9-10-21-12-13(11-19-21)18-24-16(4,5)17(6,7)25-18;1-10-3-2-4-15(20-10)17-16(21-23-22-17)11-5-6-14-12(7-11)8-13(18)9-19-14;1-12-3-2-4-16(20-12)7-5-13-6-8-17-14(9-13)10-15(18)11-19-17;1-2-8-3-4-11-9(5-8)6-10(12)7-13-11;11-9-4-8-3-7(6-13)1-2-10(8)12-5-9;1-5-3-2-4-6(7)8-5;1-4(8)5(7-6)12(9,10-2)11-3;2-1-4-3;;;1-3-2;;/h3-7,10-14,24H,8-9H2,1-2H3,(H,28,29,30);11-12H,9-10H2,1-8H3;2-9H,1H3,(H,21,22,23);2-4,6,8-11H,1H3;1,3-7H;1-6H;2-4H,1H3;1-3H3;1,3H;;;;;/q;;;;;;;;;2*+1;-1;+1;-1/p-1 |
| InChIKey | WLSRRWDNFYECQF-UHFFFAOYSA-M |
| XLogP | 12.67 |
| TPSA | 508.95 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 155 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2535.67 |
| LogP ≤ 5 | 12.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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