2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

C57H65B2BrN4O6 — CID 157068665

About 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (PubChem CID 157068665) has the molecular formula C57H65B2BrN4O6 and a molecular weight of 1003.70 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• PubChem CID: 157068665
• Molecular Formula: C57H65B2BrN4O6
• Molecular Weight: 1003.70 g/mol
• Exact Mass: 1002.43
• IUPAC Name: 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• SMILES: Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C
• InChI: InChI=1S/C25H25BN2O2.C19H13BrN2.C9H19BO3.C4H8O/c1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-2-4-5-3-1/h5-17H,1-4H3;1-13H;7H,1-6H3;1-4H2
• InChIKey: ACEDCKJUVCLFPH-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 91.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.70
LogP ≤ 5	13.24
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 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The IUPAC name of 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (CID 157068665) is 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The canonical SMILES for 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.

What is the InChIKey of 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The InChIKey is ACEDCKJUVCLFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BN2O2.C19H13BrN2.C9H19BO3.C4H8O/c1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-2-4-5-3-1/h5-17H,1-4H3;1-13H;7H,1-6H3;1-4H2.

What are the key properties of 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane has a molecular weight of 1003.70 g/mol, XLogP of 13.24, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-1-phenylbenzimidazole;oxolane;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is sourced from PubChem (CID 157068665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).