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

C95H66BBrN4O2 — CID 158059821

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

4-(3-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;methane;9,9'-spirobi[fluorene]-2-ylboronic acid (PubChem CID 158059821) has the molecular formula C95H66BBrN4O2 and a molecular weight of 1386.31 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;methane;9,9'-spirobi[fluorene]-2-ylboronic acid.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;methane;9,9'-spirobi[fluorene]-2-ylboronic acid
• PubChem CID: 158059821
• Molecular Formula: C95H66BBrN4O2
• Molecular Weight: 1386.31 g/mol
• Exact Mass: 1384.45
• IUPAC Name: 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;methane;9,9'-spirobi[fluorene]-2-ylboronic acid
• SMILES: Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.C.OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C47H30N2.C25H17BO2.C22H15BrN2.CH4/c1-3-14-31(15-4-1)44-30-45(49-46(48-44)32-16-5-2-6-17-32)35-19-13-18-33(28-35)34-26-27-39-38-22-9-12-25-42(38)47(43(39)29-34)40-23-10-7-20-36(40)37-21-8-11-24-41(37)47;27-26(28)16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;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;/h1-30H;1-15,27-28H;1-15H;1H4
• InChIKey: FKMRYYBRZBWMJU-UHFFFAOYSA-N
• XLogP: 22.07
• TPSA: 92.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.31
LogP ≤ 5	22.07
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-(3-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;methane;9,9'-spirobi[fluorene]-2-ylboronic acid?

The IUPAC name of 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;methane;9,9'-spirobi[fluorene]-2-ylboronic acid (CID 158059821) is 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;methane;9,9'-spirobi[fluorene]-2-ylboronic acid.

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

The canonical SMILES for 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;methane;9,9'-spirobi[fluorene]-2-ylboronic acid is Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.C.OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is FKMRYYBRZBWMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2.C25H17BO2.C22H15BrN2.CH4/c1-3-14-31(15-4-1)44-30-45(49-46(48-44)32-16-5-2-6-17-32)35-19-13-18-33(28-35)34-26-27-39-38-22-9-12-25-42(38)47(43(39)29-34)40-23-10-7-20-36(40)37-21-8-11-24-41(37)47;27-26(28)16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;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;/h1-30H;1-15,27-28H;1-15H;1H4.

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

4-(3-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;methane;9,9'-spirobi[fluorene]-2-ylboronic acid has a molecular weight of 1386.31 g/mol, XLogP of 22.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;methane;9,9'-spirobi[fluorene]-2-ylboronic acid is sourced from PubChem (CID 158059821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).