1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone

C46H40BBr3N2O4 — CID 161325621

About 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone

1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone (PubChem CID 161325621) has the molecular formula C46H40BBr3N2O4 and a molecular weight of 935.36 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone
• PubChem CID: 161325621
• Molecular Formula: C46H40BBr3N2O4
• Molecular Weight: 935.36 g/mol
• Exact Mass: 932.06
• IUPAC Name: 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone
• SMILES: Brc1cccc(Br)c1.CC(=O)n1c2ccccc2c2cc(-c3cccc(Br)c3)ccc21.CC(=O)n1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
• InChI: InChI=1S/C20H22BNO3.C20H14BrNO.C6H4Br2/c1-13(23)22-17-9-7-6-8-15(17)16-12-14(10-11-18(16)22)21-24-19(2,3)20(4,5)25-21;1-13(23)22-19-8-3-2-7-17(19)18-12-15(9-10-20(18)22)14-5-4-6-16(21)11-14;7-5-2-1-3-6(8)4-5/h6-12H,1-5H3;2-12H,1H3;1-4H
• InChIKey: VKSNQCNSIOFTAB-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 62.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.36
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone?

The IUPAC name of 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone (CID 161325621) is 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone.

What is the SMILES notation for 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone?

The canonical SMILES for 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone is Brc1cccc(Br)c1.CC(=O)n1c2ccccc2c2cc(-c3cccc(Br)c3)ccc21.CC(=O)n1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.

What is the InChIKey of 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone?

The InChIKey is VKSNQCNSIOFTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BNO3.C20H14BrNO.C6H4Br2/c1-13(23)22-17-9-7-6-8-15(17)16-12-14(10-11-18(16)22)21-24-19(2,3)20(4,5)25-21;1-13(23)22-19-8-3-2-7-17(19)18-12-15(9-10-20(18)22)14-5-4-6-16(21)11-14;7-5-2-1-3-6(8)4-5/h6-12H,1-5H3;2-12H,1H3;1-4H.

What are the key properties of 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone?

1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone has a molecular weight of 935.36 g/mol, XLogP of 12.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone is sourced from PubChem (CID 161325621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).