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

C63H68B3BrN6O6 — CID 158588777

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

1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158588777) has the molecular formula C63H68B3BrN6O6 and a molecular weight of 1117.61 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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: 1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158588777
• Molecular Formula: C63H68B3BrN6O6
• Molecular Weight: 1117.61 g/mol
• Exact Mass: 1116.47
• IUPAC Name: 1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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)c3ccc4ccccc4c23)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nn(-c4ccncc4)c4ccc5ccccc5c34)c2)OC1(C)C
• InChI: InChI=1S/C28H26BN3O2.C22H14BrN3.C12H24B2O4.CH4/c1-27(2)28(3,4)34-29(33-27)21-10-7-9-20(18-21)26-25-23-11-6-5-8-19(23)12-13-24(25)32(31-26)22-14-16-30-17-15-22;23-17-6-3-5-16(14-17)22-21-19-7-2-1-4-15(19)8-9-20(21)26(25-22)18-10-12-24-13-11-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-18H,1-4H3;1-14H;1-8H3;1H4
• InChIKey: HUEBZXYMOUEYSY-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 116.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.61
LogP ≤ 5	14.43
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 1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158588777) is 1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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)c3ccc4ccccc4c23)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nn(-c4ccncc4)c4ccc5ccccc5c34)c2)OC1(C)C.

What is the InChIKey of 1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 HUEBZXYMOUEYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BN3O2.C22H14BrN3.C12H24B2O4.CH4/c1-27(2)28(3,4)34-29(33-27)21-10-7-9-20(18-21)26-25-23-11-6-5-8-19(23)12-13-24(25)32(31-26)22-14-16-30-17-15-22;23-17-6-3-5-16(14-17)22-21-19-7-2-1-4-15(19)8-9-20(21)26(25-22)18-10-12-24-13-11-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-18H,1-4H3;1-14H;1-8H3;1H4.

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

1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 1117.61 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 158588777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).