4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole

C80H56BBrN6O2 — CID 158743913

About 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole

4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole (PubChem CID 158743913) has the molecular formula C80H56BBrN6O2 and a molecular weight of 1224.08 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
• PubChem CID: 158743913
• Molecular Formula: C80H56BBrN6O2
• Molecular Weight: 1224.08 g/mol
• Exact Mass: 1222.37
• IUPAC Name: 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
• SMILES: Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C40H27N3.C22H15BrN2.C18H14BNO2/c1-3-12-29(13-4-1)36-27-37(42-40(41-36)30-14-5-2-6-15-30)32-17-11-16-31(26-32)28-22-24-33(25-23-28)43-38-20-9-7-18-34(38)35-19-8-10-21-39(35)43;23-19-13-7-12-18(14-19)21-15-20(16-8-3-1-4-9-16)24-22(25-21)17-10-5-2-6-11-17;21-19(22)13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-27H;1-15H;1-12,21-22H
• InChIKey: IMQJLUCWGWCPRA-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1224.08
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	2
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 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole?

The IUPAC name of 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole (CID 158743913) is 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole.

What is the SMILES notation for 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole?

The canonical SMILES for 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole is Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole?

The InChIKey is IMQJLUCWGWCPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3.C22H15BrN2.C18H14BNO2/c1-3-12-29(13-4-1)36-27-37(42-40(41-36)30-14-5-2-6-15-30)32-17-11-16-31(26-32)28-22-24-33(25-23-28)43-38-20-9-7-18-34(38)35-19-8-10-21-39(35)43;23-19-13-7-12-18(14-19)21-15-20(16-8-3-1-4-9-16)24-22(25-21)17-10-5-2-6-11-17;21-19(22)13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-27H;1-15H;1-12,21-22H.

What are the key properties of 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole?

4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole has a molecular weight of 1224.08 g/mol, XLogP of 18.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 158743913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).