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

C65H70B3BrN4O6 — CID 159225604

About 3-(3-bromophenyl)-1-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]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-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159225604) has the molecular formula C65H70B3BrN4O6 and a molecular weight of 1115.64 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]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-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159225604
• Molecular Formula: C65H70B3BrN4O6
• Molecular Weight: 1115.64 g/mol
• Exact Mass: 1114.48
• IUPAC Name: 3-(3-bromophenyl)-1-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]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(-c3ccccc3)c3c2ccc2ccccc23)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nn(-c4ccccc4)c4c3ccc3ccccc34)c2)OC1(C)C
• InChI: InChI=1S/C29H27BN2O2.C23H15BrN2.C12H24B2O4.CH4/c1-28(2)29(3,4)34-30(33-28)22-13-10-12-21(19-22)26-25-18-17-20-11-8-9-16-24(20)27(25)32(31-26)23-14-6-5-7-15-23;24-18-9-6-8-17(15-18)22-21-14-13-16-7-4-5-12-20(16)23(21)26(25-22)19-10-2-1-3-11-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-19H,1-4H3;1-15H;1-8H3;1H4
• InChIKey: KSFYYPFKYAGGDC-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 91.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.64
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]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-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159225604) is 3-(3-bromophenyl)-1-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]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-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]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-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]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(-c3ccccc3)c3c2ccc2ccccc23)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nn(-c4ccccc4)c4c3ccc3ccccc34)c2)OC1(C)C.

What is the InChIKey of 3-(3-bromophenyl)-1-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]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 KSFYYPFKYAGGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BN2O2.C23H15BrN2.C12H24B2O4.CH4/c1-28(2)29(3,4)34-30(33-28)22-13-10-12-21(19-22)26-25-18-17-20-11-8-9-16-24(20)27(25)32(31-26)23-14-6-5-7-15-23;24-18-9-6-8-17(15-18)22-21-14-13-16-7-4-5-12-20(16)23(21)26(25-22)19-10-2-1-3-11-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-19H,1-4H3;1-15H;1-8H3;1H4.

What are the key properties of 3-(3-bromophenyl)-1-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]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-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]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 1115.64 g/mol, XLogP of 15.64, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-1-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]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 159225604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).