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

C94H75B2BrN8O2 — CID 158457528

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

boranuide;2-(3-bromophenyl)-4-(cyclohexatrienyl)-6-phenylpyrimidine;2-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 158457528) has the molecular formula C94H75B2BrN8O2 and a molecular weight of 1450.22 g/mol. Its IUPAC name is boranuide;2-(3-bromophenyl)-4-(cyclohexatrienyl)-6-phenylpyrimidine;2-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: boranuide;2-(3-bromophenyl)-4-(cyclohexatrienyl)-6-phenylpyrimidine;2-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• PubChem CID: 158457528
• Molecular Formula: C94H75B2BrN8O2
• Molecular Weight: 1450.22 g/mol
• Exact Mass: 1448.54
• IUPAC Name: boranuide;2-(3-bromophenyl)-4-(cyclohexatrienyl)-6-phenylpyrimidine;2-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• SMILES: Brc1cccc(-c2nc(C3=CC=[C+]C=C3)cc(-c3ccccc3)n2)c1.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)OC1(C)C.[BH4-].c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)n2)cc1
• InChI: InChI=1S/C44H30N4.C28H27BN2O2.C22H14BrN2.BH4/c1-5-15-31(16-6-1)39-29-40(32-17-7-2-8-18-32)46-43(45-39)37-25-13-23-35(27-37)36-24-14-26-38(28-36)44-47-41(33-19-9-3-10-20-33)30-42(48-44)34-21-11-4-12-22-34;1-27(2)28(3,4)33-29(32-27)23-17-11-16-22(18-23)26-30-24(20-12-7-5-8-13-20)19-25(31-26)21-14-9-6-10-15-21;23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17;/h1-30H;5-19H,1-4H3;1,3-15H;1H4/q;;+1;-1
• InChIKey: HETITMGKQKJBJM-UHFFFAOYSA-N
• XLogP: 21.15
• TPSA: 121.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1450.22
LogP ≤ 5	21.15
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 boranuide;2-(3-bromophenyl)-4-(cyclohexatrienyl)-6-phenylpyrimidine;2-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The IUPAC name of boranuide;2-(3-bromophenyl)-4-(cyclohexatrienyl)-6-phenylpyrimidine;2-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 158457528) is boranuide;2-(3-bromophenyl)-4-(cyclohexatrienyl)-6-phenylpyrimidine;2-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

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

The canonical SMILES for boranuide;2-(3-bromophenyl)-4-(cyclohexatrienyl)-6-phenylpyrimidine;2-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is Brc1cccc(-c2nc(C3=CC=[C+]C=C3)cc(-c3ccccc3)n2)c1.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)OC1(C)C.[BH4-].c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)n2)cc1.

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

The InChIKey is HETITMGKQKJBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4.C28H27BN2O2.C22H14BrN2.BH4/c1-5-15-31(16-6-1)39-29-40(32-17-7-2-8-18-32)46-43(45-39)37-25-13-23-35(27-37)36-24-14-26-38(28-36)44-47-41(33-19-9-3-10-20-33)30-42(48-44)34-21-11-4-12-22-34;1-27(2)28(3,4)33-29(32-27)23-17-11-16-22(18-23)26-30-24(20-12-7-5-8-13-20)19-25(31-26)21-14-9-6-10-15-21;23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17;/h1-30H;5-19H,1-4H3;1,3-15H;1H4/q;;+1;-1.

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

boranuide;2-(3-bromophenyl)-4-(cyclohexatrienyl)-6-phenylpyrimidine;2-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 1450.22 g/mol, XLogP of 21.15, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for boranuide;2-(3-bromophenyl)-4-(cyclohexatrienyl)-6-phenylpyrimidine;2-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 158457528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).