4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine

C78H63BBr2N7O2+ — CID 157076766

About 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine

4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine (PubChem CID 157076766) has the molecular formula C78H63BBr2N7O2+ and a molecular weight of 1301.03 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
• PubChem CID: 157076766
• Molecular Formula: C78H63BBr2N7O2+
• Molecular Weight: 1301.03 g/mol
• Exact Mass: 1298.35
• IUPAC Name: 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
• SMILES: Brc1ccc(-c2ccc(-c3cc(-c4ccc(Br)cc4)nc(-c4ccccc4)n3)cc2)cc1.C[n+]1ccc(B2OC(C)(C)C(C)(C)O2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccc(-c5ccncc5)cc4)cc3)n2)cc1
• InChI: InChI=1S/C38H26N4.C28H18Br2N2.C12H19BNO2/c1-2-4-35(5-3-1)38-41-36(26-37(42-38)34-16-12-30(13-17-34)32-20-24-40-25-21-32)33-14-10-28(11-15-33)27-6-8-29(9-7-27)31-18-22-39-23-19-31;29-24-14-10-20(11-15-24)19-6-8-21(9-7-19)26-18-27(22-12-16-25(30)17-13-22)32-28(31-26)23-4-2-1-3-5-23;1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10/h1-26H;1-18H;6-9H,1-5H3/q;;+1
• InChIKey: HOAGNYMIVMZSPT-UHFFFAOYSA-N
• XLogP: 18.75
• TPSA: 99.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1301.03
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine?

The IUPAC name of 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine (CID 157076766) is 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine.

What is the SMILES notation for 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine?

The canonical SMILES for 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine is Brc1ccc(-c2ccc(-c3cc(-c4ccc(Br)cc4)nc(-c4ccccc4)n3)cc2)cc1.C[n+]1ccc(B2OC(C)(C)C(C)(C)O2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccc(-c5ccncc5)cc4)cc3)n2)cc1.

What is the InChIKey of 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine?

The InChIKey is HOAGNYMIVMZSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4.C28H18Br2N2.C12H19BNO2/c1-2-4-35(5-3-1)38-41-36(26-37(42-38)34-16-12-30(13-17-34)32-20-24-40-25-21-32)33-14-10-28(11-15-33)27-6-8-29(9-7-27)31-18-22-39-23-19-31;29-24-14-10-20(11-15-24)19-6-8-21(9-7-19)26-18-27(22-12-16-25(30)17-13-22)32-28(31-26)23-4-2-1-3-5-23;1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10/h1-26H;1-18H;6-9H,1-5H3/q;;+1.

What are the key properties of 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine?

4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine has a molecular weight of 1301.03 g/mol, XLogP of 18.75, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 157076766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).