1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

C60H48BBr2IN2O2 — CID 158961284

About 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (PubChem CID 158961284) has the molecular formula C60H48BBr2IN2O2 and a molecular weight of 1126.58 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

Molecular Properties

• Compound Name: 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
• PubChem CID: 158961284
• Molecular Formula: C60H48BBr2IN2O2
• Molecular Weight: 1126.58 g/mol
• Exact Mass: 1124.12
• IUPAC Name: 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
• SMILES: Brc1cccc(-c2cccc(-c3cc(-c4ccccc4)c4ccccc4n3)c2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cccc(-c3cc(-c4ccccc4)c4ccccc4n3)c2)OC1(C)C
• InChI: InChI=1S/C27H26BNO2.C27H18BrN.C6H4BrI/c1-26(2)27(3,4)31-28(30-26)21-14-10-13-20(17-21)25-18-23(19-11-6-5-7-12-19)22-15-8-9-16-24(22)29-25;28-23-13-7-11-21(17-23)20-10-6-12-22(16-20)27-18-25(19-8-2-1-3-9-19)24-14-4-5-15-26(24)29-27;7-5-2-1-3-6(8)4-5/h5-18H,1-4H3;1-18H;1-4H
• InChIKey: JMQSFHRVOTZUJG-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1126.58
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?

The IUPAC name of 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (CID 158961284) is 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

What is the SMILES notation for 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?

The canonical SMILES for 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is Brc1cccc(-c2cccc(-c3cc(-c4ccccc4)c4ccccc4n3)c2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cccc(-c3cc(-c4ccccc4)c4ccccc4n3)c2)OC1(C)C.

What is the InChIKey of 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?

The InChIKey is JMQSFHRVOTZUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BNO2.C27H18BrN.C6H4BrI/c1-26(2)27(3,4)31-28(30-26)21-14-10-13-20(17-21)25-18-23(19-11-6-5-7-12-19)22-15-8-9-16-24(22)29-25;28-23-13-7-11-21(17-23)20-10-6-12-22(16-20)27-18-25(19-8-2-1-3-9-19)24-14-4-5-15-26(24)29-27;7-5-2-1-3-6(8)4-5/h5-18H,1-4H3;1-18H;1-4H.

What are the key properties of 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?

1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline has a molecular weight of 1126.58 g/mol, XLogP of 16.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is sourced from PubChem (CID 158961284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).