1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C54H44BBr2IN2O2 — CID 159037607

About 1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 159037607) has the molecular formula C54H44BBr2IN2O2 and a molecular weight of 1050.48 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

• Compound Name: 1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• PubChem CID: 159037607
• Molecular Formula: C54H44BBr2IN2O2
• Molecular Weight: 1050.48 g/mol
• Exact Mass: 1048.09
• IUPAC Name: 1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• SMILES: Brc1cccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c1.Brc1cccc(I)c1.CC1(C)OB(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)OC1(C)C
• InChI: InChI=1S/C24H24BNO2.C24H16BrN.C6H4BrI/c1-23(2)24(3,4)28-25(27-23)17-14-15-20-19-12-8-9-13-21(19)26(22(20)16-17)18-10-6-5-7-11-18;25-19-8-6-7-17(15-19)18-13-14-22-21-11-4-5-12-23(21)26(24(22)16-18)20-9-2-1-3-10-20;7-5-2-1-3-6(8)4-5/h5-16H,1-4H3;1-16H;1-4H
• InChIKey: JVQNTKMNQQUOEE-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.48
LogP ≤ 5	15.35
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-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The IUPAC name of 1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 159037607) is 1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

What is the SMILES notation for 1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The canonical SMILES for 1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is Brc1cccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c1.Brc1cccc(I)c1.CC1(C)OB(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)OC1(C)C.

What is the InChIKey of 1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The InChIKey is JVQNTKMNQQUOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BNO2.C24H16BrN.C6H4BrI/c1-23(2)24(3,4)28-25(27-23)17-14-15-20-19-12-8-9-13-21(19)26(22(20)16-17)18-10-6-5-7-11-18;25-19-8-6-7-17(15-19)18-13-14-22-21-11-4-5-12-23(21)26(24(22)16-18)20-9-2-1-3-10-20;7-5-2-1-3-6(8)4-5/h5-16H,1-4H3;1-16H;1-4H.

What are the key properties of 1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 1050.48 g/mol, XLogP of 15.35, 4 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-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 159037607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).