1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline

C93H77B2Br2IN12O4 — CID 159154054

About 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline

1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline (PubChem CID 159154054) has the molecular formula C93H77B2Br2IN12O4 and a molecular weight of 1735.05 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline.

Molecular Properties

• Compound Name: 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline
• PubChem CID: 159154054
• Molecular Formula: C93H77B2Br2IN12O4
• Molecular Weight: 1735.05 g/mol
• Exact Mass: 1732.38
• IUPAC Name: 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline
• SMILES: Brc1cccc(-c2cc3cc4ccccc4cn3n2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc3cc4ccccc4cn3n2)OC1(C)C.CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5cc6ccccc6cn5n4)c3)n2)cc1
• InChI: InChI=1S/C32H21N5.C21H22BN3O2.C17H19BN2O2.C17H11BrN2.C6H4BrI/c1-3-10-22(11-4-1)30-33-31(23-12-5-2-6-13-23)35-32(34-30)26-17-9-16-25(18-26)29-20-28-19-24-14-7-8-15-27(24)21-37(28)36-29;1-20(2)21(3,4)27-22(26-20)19-24-17(15-11-7-5-8-12-15)23-18(25-19)16-13-9-6-10-14-16;1-16(2)17(3,4)22-18(21-16)15-10-14-9-12-7-5-6-8-13(12)11-20(14)19-15;18-15-7-3-6-13(8-15)17-10-16-9-12-4-1-2-5-14(12)11-20(16)19-17;7-5-2-1-3-6(8)4-5/h1-21H;5-14H,1-4H3;5-11H,1-4H3;1-11H;1-4H
• InChIKey: KJQYCNGBZHXDBW-UHFFFAOYSA-N
• XLogP: 21.60
• TPSA: 166.16 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.05
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline?

The IUPAC name of 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline (CID 159154054) is 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline.

What is the SMILES notation for 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline?

The canonical SMILES for 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline is Brc1cccc(-c2cc3cc4ccccc4cn3n2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc3cc4ccccc4cn3n2)OC1(C)C.CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5cc6ccccc6cn5n4)c3)n2)cc1.

What is the InChIKey of 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline?

The InChIKey is KJQYCNGBZHXDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N5.C21H22BN3O2.C17H19BN2O2.C17H11BrN2.C6H4BrI/c1-3-10-22(11-4-1)30-33-31(23-12-5-2-6-13-23)35-32(34-30)26-17-9-16-25(18-26)29-20-28-19-24-14-7-8-15-27(24)21-37(28)36-29;1-20(2)21(3,4)27-22(26-20)19-24-17(15-11-7-5-8-12-15)23-18(25-19)16-13-9-6-10-14-16;1-16(2)17(3,4)22-18(21-16)15-10-14-9-12-7-5-6-8-13(12)11-20(14)19-15;18-15-7-3-6-13(8-15)17-10-16-9-12-4-1-2-5-14(12)11-20(16)19-17;7-5-2-1-3-6(8)4-5/h1-21H;5-14H,1-4H3;5-11H,1-4H3;1-11H;1-4H.

What are the key properties of 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline?

1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline has a molecular weight of 1735.05 g/mol, XLogP of 21.60, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline is sourced from PubChem (CID 159154054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).