3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C55H64B3BrN6O6 — CID 162139912

About 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162139912) has the molecular formula C55H64B3BrN6O6 and a molecular weight of 1017.49 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 162139912
• Molecular Formula: C55H64B3BrN6O6
• Molecular Weight: 1017.49 g/mol
• Exact Mass: 1016.43
• IUPAC Name: 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cccc(-c2nn(-c3ccncc3)c3ccccc23)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nn(-c4ccncc4)c4ccccc34)c2)OC1(C)C
• InChI: InChI=1S/C24H24BN3O2.C18H12BrN3.C12H24B2O4.CH4/c1-23(2)24(3,4)30-25(29-23)18-9-7-8-17(16-18)22-20-10-5-6-11-21(20)28(27-22)19-12-14-26-15-13-19;19-14-5-3-4-13(12-14)18-16-6-1-2-7-17(16)22(21-18)15-8-10-20-11-9-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-16H,1-4H3;1-12H;1-8H3;1H4
• InChIKey: ZJUFCBWENGQZSV-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 116.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.49
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162139912) is 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc(-c2nn(-c3ccncc3)c3ccccc23)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nn(-c4ccncc4)c4ccccc34)c2)OC1(C)C.

What is the InChIKey of 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is ZJUFCBWENGQZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BN3O2.C18H12BrN3.C12H24B2O4.CH4/c1-23(2)24(3,4)30-25(29-23)18-9-7-8-17(16-18)22-20-10-5-6-11-21(20)28(27-22)19-12-14-26-15-13-19;19-14-5-3-4-13(12-14)18-16-6-1-2-7-17(16)22(21-18)15-8-10-20-11-9-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-16H,1-4H3;1-12H;1-8H3;1H4.

What are the key properties of 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1017.49 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-1-pyridin-4-ylindazole;methane;1-pyridin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 162139912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).