2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide

C41H31BrN2O3 — CID 162652217

About 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide

2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (PubChem CID 162652217) has the molecular formula C41H31BrN2O3 and a molecular weight of 679.61 g/mol. Its IUPAC name is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide.

Molecular Properties

• Compound Name: 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
• PubChem CID: 162652217
• Molecular Formula: C41H31BrN2O3
• Molecular Weight: 679.61 g/mol
• Exact Mass: 678.15
• IUPAC Name: 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
• SMILES: Cc1n(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc2[n+]1CC(=O)c1ccc(-c2ccccc2)cc1.[Br-]
• InChI: InChI=1S/C41H31N2O3.BrH/c1-28-42(24-23-34(40-25-32-13-5-9-17-38(32)45-40)41-26-33-14-6-10-18-39(33)46-41)35-15-7-8-16-36(35)43(28)27-37(44)31-21-19-30(20-22-31)29-11-3-2-4-12-29;/h2-23,25-26H,24,27H2,1H3;1H/q+1;/p-1
• InChIKey: JJNWYDVHGPCJLM-UHFFFAOYSA-M
• XLogP: 6.42
• TPSA: 52.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.61
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?

The IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (CID 162652217) is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide.

What is the SMILES notation for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?

The canonical SMILES for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is Cc1n(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc2[n+]1CC(=O)c1ccc(-c2ccccc2)cc1.[Br-].

What is the InChIKey of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?

The InChIKey is JJNWYDVHGPCJLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H31N2O3.BrH/c1-28-42(24-23-34(40-25-32-13-5-9-17-38(32)45-40)41-26-33-14-6-10-18-39(33)46-41)35-15-7-8-16-36(35)43(28)27-37(44)31-21-19-30(20-22-31)29-11-3-2-4-12-29;/h2-23,25-26H,24,27H2,1H3;1H/q+1;/p-1.

What are the key properties of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?

2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide has a molecular weight of 679.61 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is sourced from PubChem (CID 162652217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).