3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane

C78H85B3Br2N4O6 — CID 162039184

About 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane

3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane (PubChem CID 162039184) has the molecular formula C78H85B3Br2N4O6 and a molecular weight of 1366.80 g/mol. Its IUPAC name is 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
• PubChem CID: 162039184
• Molecular Formula: C78H85B3Br2N4O6
• Molecular Weight: 1366.80 g/mol
• Exact Mass: 1364.51
• IUPAC Name: 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
• SMILES: Brc1ccc2c(c1)-c1ccccc1C2.Brc1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.C.C.CC1(C)OB(CB2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)OC1(C)C
• InChI: InChI=1S/C28H27BN2O2.C22H15BrN2.C13H26B2O4.C13H9Br.2CH4/c1-27(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;1-10(2)11(3,4)17-14(16-10)9-15-18-12(5,6)13(7,8)19-15;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;;/h5-19H,1-4H3;1-15H;9H2,1-8H3;1-6,8H,7H2;2*1H4
• InChIKey: YXAUQFZOASJHFX-UHFFFAOYSA-N
• XLogP: 20.02
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1366.80
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?

The IUPAC name of 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane (CID 162039184) is 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane is Brc1ccc2c(c1)-c1ccccc1C2.Brc1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.C.C.CC1(C)OB(CB2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)OC1(C)C.

What is the InChIKey of 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?

The InChIKey is YXAUQFZOASJHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BN2O2.C22H15BrN2.C13H26B2O4.C13H9Br.2CH4/c1-27(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;1-10(2)11(3,4)17-14(16-10)9-15-18-12(5,6)13(7,8)19-15;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;;/h5-19H,1-4H3;1-15H;9H2,1-8H3;1-6,8H,7H2;2*1H4.

What are the key properties of 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?

3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane has a molecular weight of 1366.80 g/mol, XLogP of 20.02, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-9H-fluorene;2-(3-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;methane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162039184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).