4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline

C80H60BBrN8O2 — CID 159342510

About 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline

4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline (PubChem CID 159342510) has the molecular formula C80H60BBrN8O2 and a molecular weight of 1256.13 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline
• PubChem CID: 159342510
• Molecular Formula: C80H60BBrN8O2
• Molecular Weight: 1256.13 g/mol
• Exact Mass: 1254.41
• IUPAC Name: 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline
• SMILES: Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc3nc4c5ccccc5ccn4c3c2)OC1(C)C.c1ccc(-c2cc(-c3cccc(-c4ccc5nc6c7ccccc7ccn6c5c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C37H24N4.C22H15BrN2.C21H21BN2O2/c1-3-11-26(12-4-1)33-24-34(39-36(38-33)27-13-5-2-6-14-27)30-16-9-15-28(22-30)29-18-19-32-35(23-29)41-21-20-25-10-7-8-17-31(25)37(41)40-32;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;1-20(2)21(3,4)26-22(25-20)15-9-10-17-18(13-15)24-12-11-14-7-5-6-8-16(14)19(24)23-17/h1-24H;1-15H;5-13H,1-4H3
• InChIKey: LGHQEESYANJWPU-UHFFFAOYSA-N
• XLogP: 19.28
• TPSA: 104.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1256.13
LogP ≤ 5	19.28
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 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline?

The IUPAC name of 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline (CID 159342510) is 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline.

What is the SMILES notation for 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline?

The canonical SMILES for 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline is Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc3nc4c5ccccc5ccn4c3c2)OC1(C)C.c1ccc(-c2cc(-c3cccc(-c4ccc5nc6c7ccccc7ccn6c5c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline?

The InChIKey is LGHQEESYANJWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N4.C22H15BrN2.C21H21BN2O2/c1-3-11-26(12-4-1)33-24-34(39-36(38-33)27-13-5-2-6-14-27)30-16-9-15-28(22-30)29-18-19-32-35(23-29)41-21-20-25-10-7-8-17-31(25)37(41)40-32;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;1-20(2)21(3,4)26-22(25-20)15-9-10-17-18(13-15)24-12-11-14-7-5-6-8-16(14)19(24)23-17/h1-24H;1-15H;5-13H,1-4H3.

What are the key properties of 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline?

4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline has a molecular weight of 1256.13 g/mol, XLogP of 19.28, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-2,6-diphenylpyrimidine;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[2,1-a]isoquinoline;9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline is sourced from PubChem (CID 159342510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).