1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C82H62BBr2IN8O2 — CID 157127858

About 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 157127858) has the molecular formula C82H62BBr2IN8O2 and a molecular weight of 1488.98 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
• PubChem CID: 157127858
• Molecular Formula: C82H62BBr2IN8O2
• Molecular Weight: 1488.98 g/mol
• Exact Mass: 1486.25
• IUPAC Name: 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
• SMILES: Brc1cccc(-c2cc(-c3nc4ccccc4n3-c3ccccc3)cc(-c3nc4ccccc4n3-c3ccccc3)c2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc(-c3nc4ccccc4n3-c3ccccc3)cc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C
• InChI: InChI=1S/C38H33BN4O2.C38H25BrN4.C6H4BrI/c1-37(2)38(3,4)45-39(44-37)28-24-26(35-40-31-19-11-13-21-33(31)42(35)29-15-7-5-8-16-29)23-27(25-28)36-41-32-20-12-14-22-34(32)43(36)30-17-9-6-10-18-30;39-30-13-11-12-26(25-30)27-22-28(37-40-33-18-7-9-20-35(33)42(37)31-14-3-1-4-15-31)24-29(23-27)38-41-34-19-8-10-21-36(34)43(38)32-16-5-2-6-17-32;7-5-2-1-3-6(8)4-5/h5-25H,1-4H3;1-25H;1-4H
• InChIKey: AISHGCUXASSDHI-UHFFFAOYSA-N
• XLogP: 21.18
• TPSA: 89.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1488.98
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The IUPAC name of 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 157127858) is 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

What is the SMILES notation for 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The canonical SMILES for 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is Brc1cccc(-c2cc(-c3nc4ccccc4n3-c3ccccc3)cc(-c3nc4ccccc4n3-c3ccccc3)c2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc(-c3nc4ccccc4n3-c3ccccc3)cc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C.

What is the InChIKey of 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The InChIKey is AISHGCUXASSDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BN4O2.C38H25BrN4.C6H4BrI/c1-37(2)38(3,4)45-39(44-37)28-24-26(35-40-31-19-11-13-21-33(31)42(35)29-15-7-5-8-16-29)23-27(25-28)36-41-32-20-12-14-22-34(32)43(36)30-17-9-6-10-18-30;39-30-13-11-12-26(25-30)27-22-28(37-40-33-18-7-9-20-35(33)42(37)31-14-3-1-4-15-31)24-29(23-27)38-41-34-19-8-10-21-36(34)43(38)32-16-5-2-6-17-32;7-5-2-1-3-6(8)4-5/h5-25H,1-4H3;1-25H;1-4H.

What are the key properties of 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 1488.98 g/mol, XLogP of 21.18, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-iodobenzene;2-[3-(3-bromophenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 157127858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).