4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride

C96H122B2Br5Cl5N16O15 — CID 161235190

About 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride

4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride (PubChem CID 161235190) has the molecular formula C96H122B2Br5Cl5N16O15 and a molecular weight of 2338.54 g/mol. Its IUPAC name is 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride.

Molecular Properties

• Compound Name: 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride
• PubChem CID: 161235190
• Molecular Formula: C96H122B2Br5Cl5N16O15
• Molecular Weight: 2338.54 g/mol
• Exact Mass: 2330.38
• IUPAC Name: 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride
• SMILES: Brc1cnc(Br)[nH]1.CC(C)(C)c1cc(-c2ncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)[nH]2)ccn1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.COCCl.COCn1cc(-c2ccc(C(=O)O)cc2Cl)nc1-c1ccnc(C(C)(C)C)c1.COCn1cc(Br)nc1-c1ccnc(C(C)(C)C)c1.COCn1cc(Br)nc1Br.Cl.O=C(O)c1ccc(B(O)O)c(Cl)c1.OC1CCNCC1
• InChI: InChI=1S/C24H27ClN4O2.C21H22ClN3O3.C15H24BNO2.C14H18BrN3O.C7H6BClO4.C5H6Br2N2O.C5H11NO.C3H2Br2N2.C2H5ClO.ClH/c1-24(2,3)21-13-15(6-9-26-21)22-27-14-20(28-22)18-5-4-16(12-19(18)25)23(31)29-10-7-17(30)8-11-29;1-21(2,3)18-10-13(7-8-23-18)19-24-17(11-25(19)12-28-4)15-6-5-14(20(26)27)9-16(15)22;1-13(2,3)12-10-11(8-9-17-12)16-18-14(4,5)15(6,7)19-16;1-14(2,3)11-7-10(5-6-16-11)13-17-12(15)8-18(13)9-19-4;9-6-3-4(7(10)11)1-2-5(6)8(12)13;1-10-3-9-2-4(6)8-5(9)7;7-5-1-3-6-4-2-5;4-2-1-6-3(5)7-2;1-4-2-3;/h4-6,9,12-14,17,30H,7-8,10-11H2,1-3H3,(H,27,28);5-11H,12H2,1-4H3,(H,26,27);8-10H,1-7H3;5-8H,9H2,1-4H3;1-3,12-13H,(H,10,11);2H,3H2,1H3;5-7H,1-4H2;1H,(H,6,7);2H2,1H3;1H
• InChIKey: SOBXCOPXNRYKQZ-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 405.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2338.54
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride?

The IUPAC name of 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride (CID 161235190) is 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride.

What is the SMILES notation for 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride?

The canonical SMILES for 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride is Brc1cnc(Br)[nH]1.CC(C)(C)c1cc(-c2ncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)[nH]2)ccn1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.COCCl.COCn1cc(-c2ccc(C(=O)O)cc2Cl)nc1-c1ccnc(C(C)(C)C)c1.COCn1cc(Br)nc1-c1ccnc(C(C)(C)C)c1.COCn1cc(Br)nc1Br.Cl.O=C(O)c1ccc(B(O)O)c(Cl)c1.OC1CCNCC1.

What is the InChIKey of 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride?

The InChIKey is SOBXCOPXNRYKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2.C21H22ClN3O3.C15H24BNO2.C14H18BrN3O.C7H6BClO4.C5H6Br2N2O.C5H11NO.C3H2Br2N2.C2H5ClO.ClH/c1-24(2,3)21-13-15(6-9-26-21)22-27-14-20(28-22)18-5-4-16(12-19(18)25)23(31)29-10-7-17(30)8-11-29;1-21(2,3)18-10-13(7-8-23-18)19-24-17(11-25(19)12-28-4)15-6-5-14(20(26)27)9-16(15)22;1-13(2,3)12-10-11(8-9-17-12)16-18-14(4,5)15(6,7)19-16;1-14(2,3)11-7-10(5-6-16-11)13-17-12(15)8-18(13)9-19-4;9-6-3-4(7(10)11)1-2-5(6)8(12)13;1-10-3-9-2-4(6)8-5(9)7;7-5-1-3-6-4-2-5;4-2-1-6-3(5)7-2;1-4-2-3;/h4-6,9,12-14,17,30H,7-8,10-11H2,1-3H3,(H,27,28);5-11H,12H2,1-4H3,(H,26,27);8-10H,1-7H3;5-8H,9H2,1-4H3;1-3,12-13H,(H,10,11);2H,3H2,1H3;5-7H,1-4H2;1H,(H,6,7);2H2,1H3;1H.

What are the key properties of 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride?

4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride has a molecular weight of 2338.54 g/mol, XLogP of 20.49, 17 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-borono-3-chlorobenzoic acid;4-[4-bromo-1-(methoxymethyl)imidazol-2-yl]-2-tert-butylpyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-1H-imidazol-5-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-[2-(2-tert-butyl-4-pyridinyl)-1-(methoxymethyl)imidazol-4-yl]-3-chlorobenzoic acid;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;chloro(methoxy)methane;2,5-dibromo-1H-imidazole;2,4-dibromo-1-(methoxymethyl)imidazole;piperidin-4-ol;hydrochloride is sourced from PubChem (CID 161235190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).