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

C67H72B3BrN2O6 — CID 158846243

About 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indole;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-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158846243) has the molecular formula C67H72B3BrN2O6 and a molecular weight of 1113.66 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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: 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158846243
• Molecular Formula: C67H72B3BrN2O6
• Molecular Weight: 1113.66 g/mol
• Exact Mass: 1112.49
• IUPAC Name: 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cccc(-c2cn(-c3ccccc3)c3ccc4ccccc4c23)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cn(-c4ccccc4)c4ccc5ccccc5c34)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)26-20-32(24-14-6-5-7-15-24)27-18-17-21-11-8-9-16-25(21)28(26)27;25-19-9-6-8-18(15-19)22-16-26(20-10-2-1-3-11-20)23-14-13-17-7-4-5-12-21(17)24(22)23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-20H,1-4H3;1-16H;1-8H3;1H4
• InChIKey: IYWILWSAMLNDIC-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 65.24 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	16.85
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 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158846243) is 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc(-c2cn(-c3ccccc3)c3ccc4ccccc4c23)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cn(-c4ccccc4)c4ccc5ccccc5c34)c2)OC1(C)C.

What is the InChIKey of 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 IYWILWSAMLNDIC-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)26-20-32(24-14-6-5-7-15-24)27-18-17-21-11-8-9-16-25(21)28(26)27;25-19-9-6-8-18(15-19)22-16-26(20-10-2-1-3-11-20)23-14-13-17-7-4-5-12-21(17)24(22)23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-20H,1-4H3;1-16H;1-8H3;1H4.

What are the key properties of 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indole;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-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 16.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-3-phenylbenzo[e]indole;methane;3-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]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 158846243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).