1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride

C78H91BBr2ClIN20O7 — CID 158108083

About 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride

1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride (PubChem CID 158108083) has the molecular formula C78H91BBr2ClIN20O7 and a molecular weight of 1753.70 g/mol. Its IUPAC name is 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride.

Molecular Properties

• Compound Name: 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride
• PubChem CID: 158108083
• Molecular Formula: C78H91BBr2ClIN20O7
• Molecular Weight: 1753.70 g/mol
• Exact Mass: 1750.46
• IUPAC Name: 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride
• SMILES: CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnc5)cc4O)nnc32)CC(C)(C)N1.COc1cc(-n2ccnc2)ccc1-c1cc2nnn(C3CC(C)(C)NC(C)(C)C3)c2nn1.COc1cc(-n2ccnc2)ccc1B1OC(C)(C)C(C)(C)O1.COc1cc(-n2ccnc2)ccc1Br.COc1cc(I)ccc1Br.Cl
• InChI: InChI=1S/C23H28N8O.C22H26N8O.C16H21BN2O3.C10H9BrN2O.C7H6BrIO.ClH/c1-22(2)12-16(13-23(3,4)28-22)31-21-19(26-29-31)11-18(25-27-21)17-7-6-15(10-20(17)32-5)30-9-8-24-14-30;1-21(2)11-15(12-22(3,4)27-21)30-20-18(25-28-30)10-17(24-26-20)16-6-5-14(9-19(16)31)29-8-7-23-13-29;1-15(2)16(3,4)22-17(21-15)13-7-6-12(10-14(13)20-5)19-9-8-18-11-19;1-14-10-6-8(2-3-9(10)11)13-5-4-12-7-13;1-10-7-4-5(9)2-3-6(7)8;/h6-11,14,16,28H,12-13H2,1-5H3;5-10,13,15,27,31H,11-12H2,1-4H3;6-11H,1-5H3;2-7H,1H3;2-4H,1H3;1H
• InChIKey: UMBSXXBMKYBHSB-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 283.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.70
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride?

The IUPAC name of 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride (CID 158108083) is 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride.

What is the SMILES notation for 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride?

The canonical SMILES for 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride is CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnc5)cc4O)nnc32)CC(C)(C)N1.COc1cc(-n2ccnc2)ccc1-c1cc2nnn(C3CC(C)(C)NC(C)(C)C3)c2nn1.COc1cc(-n2ccnc2)ccc1B1OC(C)(C)C(C)(C)O1.COc1cc(-n2ccnc2)ccc1Br.COc1cc(I)ccc1Br.Cl.

What is the InChIKey of 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride?

The InChIKey is UMBSXXBMKYBHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O.C22H26N8O.C16H21BN2O3.C10H9BrN2O.C7H6BrIO.ClH/c1-22(2)12-16(13-23(3,4)28-22)31-21-19(26-29-31)11-18(25-27-21)17-7-6-15(10-20(17)32-5)30-9-8-24-14-30;1-21(2)11-15(12-22(3,4)27-21)30-20-18(25-28-30)10-17(24-26-20)16-6-5-14(9-19(16)31)29-8-7-23-13-29;1-15(2)16(3,4)22-17(21-15)13-7-6-12(10-14(13)20-5)19-9-8-18-11-19;1-14-10-6-8(2-3-9(10)11)13-5-4-12-7-13;1-10-7-4-5(9)2-3-6(7)8;/h6-11,14,16,28H,12-13H2,1-5H3;5-10,13,15,27,31H,11-12H2,1-4H3;6-11H,1-5H3;2-7H,1H3;2-4H,1H3;1H.

What are the key properties of 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride?

1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride has a molecular weight of 1753.70 g/mol, XLogP of 15.13, 13 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)imidazole;6-(4-imidazol-1-yl-2-methoxyphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole;hydrochloride is sourced from PubChem (CID 158108083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).