4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C65H61BBr2I2N6O3 — CID 159324856

About 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 159324856) has the molecular formula C65H61BBr2I2N6O3 and a molecular weight of 1398.67 g/mol. Its IUPAC name is 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
• PubChem CID: 159324856
• Molecular Formula: C65H61BBr2I2N6O3
• Molecular Weight: 1398.67 g/mol
• Exact Mass: 1396.14
• IUPAC Name: 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
• SMILES: Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.CI.CI.Nc1ccccc1Nc1ccccc1.O=Cc1ccc(Br)cc1
• InChI: InChI=1S/C25H25BN2O2.C19H13BrN2.C12H12N2.C7H5BrO.2CH3I/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;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-7-3-1-6(5-9)2-4-7;2*1-2/h5-17H,1-4H3;1-13H;1-9,14H,13H2;1-5H;2*1H3
• InChIKey: LEFOXYVGHZZLGI-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1398.67
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The IUPAC name of 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 159324856) is 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

What is the SMILES notation for 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The canonical SMILES for 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.CI.CI.Nc1ccccc1Nc1ccccc1.O=Cc1ccc(Br)cc1.

What is the InChIKey of 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The InChIKey is LEFOXYVGHZZLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BN2O2.C19H13BrN2.C12H12N2.C7H5BrO.2CH3I/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;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-7-3-1-6(5-9)2-4-7;2*1-2/h5-17H,1-4H3;1-13H;1-9,14H,13H2;1-5H;2*1H3.

What are the key properties of 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 1398.67 g/mol, XLogP of 17.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 159324856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).