3-(3-bromophenyl)-1-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C67H72B3BrN2O6 — CID 157433127

About 3-(3-bromophenyl)-1-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;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-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157433127) has the molecular formula C67H72B3BrN2O6 and a molecular weight of 1113.66 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;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-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157433127
• Molecular Formula: C67H72B3BrN2O6
• Molecular Weight: 1113.66 g/mol
• Exact Mass: 1112.49
• IUPAC Name: 3-(3-bromophenyl)-1-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cccc(C2=NC(c3ccccc3)c3c2ccc2ccccc32)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cn(-c4ccccc4)c4c3ccc3ccccc34)c2)OC1(C)C
• InChI: InChI=1S/C30H28BNO2.C24H16BrN.C12H24B2O4.CH4/c1-29(2)30(3,4)34-31(33-29)23-13-10-12-22(19-23)27-20-32(24-14-6-5-7-15-24)28-25-16-9-8-11-21(25)17-18-26(27)28;25-19-11-6-10-18(15-19)23-21-14-13-16-7-4-5-12-20(16)22(21)24(26-23)17-8-2-1-3-9-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-20H,1-4H3;1-15,24H;1-8H3;1H4
• InChIKey: BQUAMLISRRQIPZ-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 72.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.66
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;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-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157433127) is 3-(3-bromophenyl)-1-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;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-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;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-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc(C2=NC(c3ccccc3)c3c2ccc2ccccc32)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cn(-c4ccccc4)c4c3ccc3ccccc34)c2)OC1(C)C.

What is the InChIKey of 3-(3-bromophenyl)-1-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is BQUAMLISRRQIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BNO2.C24H16BrN.C12H24B2O4.CH4/c1-29(2)30(3,4)34-31(33-29)23-13-10-12-22(19-23)27-20-32(24-14-6-5-7-15-24)28-25-16-9-8-11-21(25)17-18-26(27)28;25-19-11-6-10-18(15-19)23-21-14-13-16-7-4-5-12-20(16)22(21)24(26-23)17-8-2-1-3-9-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-20H,1-4H3;1-15,24H;1-8H3;1H4.

What are the key properties of 3-(3-bromophenyl)-1-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;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-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;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 1113.66 g/mol, XLogP of 16.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-1-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;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 157433127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).