4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid

C108H74BBrN4O2 — CID 158843548

About 4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid

4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid (PubChem CID 158843548) has the molecular formula C108H74BBrN4O2 and a molecular weight of 1550.52 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid
• PubChem CID: 158843548
• Molecular Formula: C108H74BBrN4O2
• Molecular Weight: 1550.52 g/mol
• Exact Mass: 1548.51
• IUPAC Name: 4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid
• SMILES: Cc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc(-c3cccc(-c4ccccc4)c3)n2)cc1.Cc1ccc(-c2nc(-c3ccc(Br)cc3)cc(-c3cccc(-c4ccccc4)c3)n2)cc1.OB(O)c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C54H36N2.C29H21BrN2.C25H17BO2/c1-35-22-24-39(25-23-35)53-55-51(34-52(56-53)42-15-11-14-40(32-42)36-12-3-2-4-13-36)38-28-26-37(27-29-38)41-30-31-50-46(33-41)45-18-7-10-21-49(45)54(50)47-19-8-5-16-43(47)44-17-6-9-20-48(44)54;1-20-10-12-23(13-11-20)29-31-27(22-14-16-26(30)17-15-22)19-28(32-29)25-9-5-8-24(18-25)21-6-3-2-4-7-21;27-26(28)16-13-14-24-20(15-16)19-9-3-6-12-23(19)25(24)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25/h2-34H,1H3;2-19H,1H3;1-15,27-28H
• InChIKey: IYNVNCVQANZNIM-UHFFFAOYSA-N
• XLogP: 25.39
• TPSA: 92.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1550.52
LogP ≤ 5	25.39
H-Bond Donors ≤ 5	2
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-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid?

The IUPAC name of 4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid (CID 158843548) is 4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid.

What is the SMILES notation for 4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid?

The canonical SMILES for 4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid is Cc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc(-c3cccc(-c4ccccc4)c3)n2)cc1.Cc1ccc(-c2nc(-c3ccc(Br)cc3)cc(-c3cccc(-c4ccccc4)c3)n2)cc1.OB(O)c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.

What is the InChIKey of 4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid?

The InChIKey is IYNVNCVQANZNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2.C29H21BrN2.C25H17BO2/c1-35-22-24-39(25-23-35)53-55-51(34-52(56-53)42-15-11-14-40(32-42)36-12-3-2-4-13-36)38-28-26-37(27-29-38)41-30-31-50-46(33-41)45-18-7-10-21-49(45)54(50)47-19-8-5-16-43(47)44-17-6-9-20-48(44)54;1-20-10-12-23(13-11-20)29-31-27(22-14-16-26(30)17-15-22)19-28(32-29)25-9-5-8-24(18-25)21-6-3-2-4-7-21;27-26(28)16-13-14-24-20(15-16)19-9-3-6-12-23(19)25(24)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25/h2-34H,1H3;2-19H,1H3;1-15,27-28H.

What are the key properties of 4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid?

4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid has a molecular weight of 1550.52 g/mol, XLogP of 25.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid is sourced from PubChem (CID 158843548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).