(3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole

C48H32BBr4IN2O2 — CID 160993928

About (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole

(3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole (PubChem CID 160993928) has the molecular formula C48H32BBr4IN2O2 and a molecular weight of 1126.13 g/mol. Its IUPAC name is (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole.

Molecular Properties

• Compound Name: (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole
• PubChem CID: 160993928
• Molecular Formula: C48H32BBr4IN2O2
• Molecular Weight: 1126.13 g/mol
• Exact Mass: 1121.83
• IUPAC Name: (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole
• SMILES: Brc1cccc(Br)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1.Brc1cccc(Br)c1I.OB(O)c1cccc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C24H15Br2N.C18H14BNO2.C6H3Br2I/c25-20-11-6-12-21(26)24(20)16-7-5-8-17(15-16)27-22-13-3-1-9-18(22)19-10-2-4-14-23(19)27;21-19(22)13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20;7-4-2-1-3-5(8)6(4)9/h1-15H;1-12,21-22H;1-3H
• InChIKey: TUZLFGVJZVZWMP-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 50.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1126.13
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole?

The IUPAC name of (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole (CID 160993928) is (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole.

What is the SMILES notation for (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole?

The canonical SMILES for (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole is Brc1cccc(Br)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1.Brc1cccc(Br)c1I.OB(O)c1cccc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole?

The InChIKey is TUZLFGVJZVZWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Br2N.C18H14BNO2.C6H3Br2I/c25-20-11-6-12-21(26)24(20)16-7-5-8-17(15-16)27-22-13-3-1-9-18(22)19-10-2-4-14-23(19)27;21-19(22)13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20;7-4-2-1-3-5(8)6(4)9/h1-15H;1-12,21-22H;1-3H.

What are the key properties of (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole?

(3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole has a molecular weight of 1126.13 g/mol, XLogP of 14.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole is sourced from PubChem (CID 160993928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).