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

C62H65B3BrN4O6+ — CID 158026409

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

4-(3-bromophenyl)-2-(cyclohexatrienyl)-6-phenylpyrimidine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158026409) has the molecular formula C62H65B3BrN4O6+ and a molecular weight of 1074.56 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-(cyclohexatrienyl)-6-phenylpyrimidine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-2-(cyclohexatrienyl)-6-phenylpyrimidine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158026409
• Molecular Formula: C62H65B3BrN4O6+
• Molecular Weight: 1074.56 g/mol
• Exact Mass: 1073.44
• IUPAC Name: 4-(3-bromophenyl)-2-(cyclohexatrienyl)-6-phenylpyrimidine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cccc(-c2cc(-c3ccccc3)nc(C3=CC=[C+]C=C3)n2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C
• InChI: InChI=1S/C28H27BN2O2.C22H14BrN2.C12H24B2O4/c1-27(2)28(3,4)33-29(32-27)23-17-11-16-22(18-23)25-19-24(20-12-7-5-8-13-20)30-26(31-25)21-14-9-6-10-15-21;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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-19H,1-4H3;1,3-15H;1-8H3/q;+1
• InChIKey: FGQRXUBFSLPOPO-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.56
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-(cyclohexatrienyl)-6-phenylpyrimidine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4-(3-bromophenyl)-2-(cyclohexatrienyl)-6-phenylpyrimidine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158026409) is 4-(3-bromophenyl)-2-(cyclohexatrienyl)-6-phenylpyrimidine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

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

The canonical SMILES for 4-(3-bromophenyl)-2-(cyclohexatrienyl)-6-phenylpyrimidine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc(-c2cc(-c3ccccc3)nc(C3=CC=[C+]C=C3)n2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.

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

The InChIKey is FGQRXUBFSLPOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BN2O2.C22H14BrN2.C12H24B2O4/c1-27(2)28(3,4)33-29(32-27)23-17-11-16-22(18-23)25-19-24(20-12-7-5-8-13-20)30-26(31-25)21-14-9-6-10-15-21;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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-19H,1-4H3;1,3-15H;1-8H3/q;+1;.

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

4-(3-bromophenyl)-2-(cyclohexatrienyl)-6-phenylpyrimidine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1074.56 g/mol, XLogP of 13.91, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-2-(cyclohexatrienyl)-6-phenylpyrimidine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158026409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).