4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C50H42BBrN4O2 — CID 167616310

About 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 167616310) has the molecular formula C50H42BBrN4O2 and a molecular weight of 821.63 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• PubChem CID: 167616310
• Molecular Formula: C50H42BBrN4O2
• Molecular Weight: 821.63 g/mol
• Exact Mass: 820.26
• IUPAC Name: 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• SMILES: Brc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C
• InChI: InChI=1S/C28H27BN2O2.C22H15BrN2/c1-27(2)28(3,4)33-29(32-27)23-17-15-21(16-18-23)25-19-24(20-11-7-5-8-12-20)30-26(31-25)22-13-9-6-10-14-22;23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)24-22(25-21)18-9-5-2-6-10-18/h5-19H,1-4H3;1-15H
• InChIKey: LUDSUXVRWWOUQF-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.63
LogP ≤ 5	12.02
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 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The IUPAC name of 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 167616310) is 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

What is the SMILES notation for 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The canonical SMILES for 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is Brc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.

What is the InChIKey of 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The InChIKey is LUDSUXVRWWOUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BN2O2.C22H15BrN2/c1-27(2)28(3,4)33-29(32-27)23-17-15-21(16-18-23)25-19-24(20-11-7-5-8-12-20)30-26(31-25)22-13-9-6-10-14-22;23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)24-22(25-21)18-9-5-2-6-10-18/h5-19H,1-4H3;1-15H.

What are the key properties of 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 821.63 g/mol, XLogP of 12.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 167616310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).