6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol

C59H68BF3IN5O5 — CID 158624314

About 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol

6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol (PubChem CID 158624314) has the molecular formula C59H68BF3IN5O5 and a molecular weight of 1121.93 g/mol. Its IUPAC name is 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol.

Molecular Properties

• Compound Name: 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol
• PubChem CID: 158624314
• Molecular Formula: C59H68BF3IN5O5
• Molecular Weight: 1121.93 g/mol
• Exact Mass: 1121.43
• IUPAC Name: 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol
• SMILES: CC(C)C(C)(c1ccc(-c2ccc(C(F)(F)F)nn2)cc1)c1ccc(O)cn1.CC(C)C(C)(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccc(O)cn1.CC(C)C(C)(c1ccc(I)cc1)c1ccc(O)cn1
• InChI: InChI=1S/C22H30BNO3.C21H20F3N3O.C16H18INO/c1-15(2)22(7,19-13-12-18(25)14-24-19)16-8-10-17(11-9-16)23-26-20(3,4)21(5,6)27-23;1-13(2)20(3,18-10-8-16(28)12-25-18)15-6-4-14(5-7-15)17-9-11-19(27-26-17)21(22,23)24;1-11(2)16(3,12-4-6-13(17)7-5-12)15-9-8-14(19)10-18-15/h8-15,25H,1-7H3;4-13,28H,1-3H3;4-11,19H,1-3H3
• InChIKey: HYJZNJBTJUYUOL-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 143.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.93
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol?

The IUPAC name of 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol (CID 158624314) is 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol.

What is the SMILES notation for 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol?

The canonical SMILES for 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol is CC(C)C(C)(c1ccc(-c2ccc(C(F)(F)F)nn2)cc1)c1ccc(O)cn1.CC(C)C(C)(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccc(O)cn1.CC(C)C(C)(c1ccc(I)cc1)c1ccc(O)cn1.

What is the InChIKey of 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol?

The InChIKey is HYJZNJBTJUYUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO3.C21H20F3N3O.C16H18INO/c1-15(2)22(7,19-13-12-18(25)14-24-19)16-8-10-17(11-9-16)23-26-20(3,4)21(5,6)27-23;1-13(2)20(3,18-10-8-16(28)12-25-18)15-6-4-14(5-7-15)17-9-11-19(27-26-17)21(22,23)24;1-11(2)16(3,12-4-6-13(17)7-5-12)15-9-8-14(19)10-18-15/h8-15,25H,1-7H3;4-13,28H,1-3H3;4-11,19H,1-3H3.

What are the key properties of 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol?

6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol has a molecular weight of 1121.93 g/mol, XLogP of 13.63, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol is sourced from PubChem (CID 158624314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).