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

C34H34BBrN4O2 — CID 157387350

About 1-[(4-bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole

1-[(4-bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole (PubChem CID 157387350) has the molecular formula C34H34BBrN4O2 and a molecular weight of 621.39 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole
• PubChem CID: 157387350
• Molecular Formula: C34H34BBrN4O2
• Molecular Weight: 621.39 g/mol
• Exact Mass: 620.20
• IUPAC Name: 1-[(4-bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole
• SMILES: Brc1ccc(Cn2cnc3ccccc32)cc1.CC1(C)OB(c2ccc(Cn3cnc4ccccc43)cc2)OC1(C)C
• InChI: InChI=1S/C20H23BN2O2.C14H11BrN2/c1-19(2)20(3,4)25-21(24-19)16-11-9-15(10-12-16)13-23-14-22-17-7-5-6-8-18(17)23;15-12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h5-12,14H,13H2,1-4H3;1-8,10H,9H2
• InChIKey: BLOZATTUHNMABC-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.39
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole?

The IUPAC name of 1-[(4-bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole (CID 157387350) is 1-[(4-bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole.

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

The canonical SMILES for 1-[(4-bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole is Brc1ccc(Cn2cnc3ccccc32)cc1.CC1(C)OB(c2ccc(Cn3cnc4ccccc43)cc2)OC1(C)C.

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

The InChIKey is BLOZATTUHNMABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O2.C14H11BrN2/c1-19(2)20(3,4)25-21(24-19)16-11-9-15(10-12-16)13-23-14-22-17-7-5-6-8-18(17)23;15-12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h5-12,14H,13H2,1-4H3;1-8,10H,9H2.

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

1-[(4-bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole has a molecular weight of 621.39 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 157387350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).