1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone

C26H22BrN2O2+ — CID 71557854

IUPAC1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1cn(C2CCc3cc4c(cc32)OCC4)c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C26H22BrN2O2/c27-20-8-5-17(6-9-20)25(30)15-28-16-29(24-4-2-1-3-23(24)28)22-10-7-18-13-19-11-12-31-26(19)14-21(18)22/h1-6,8-9,13-14,16,22H,7,10-12,15H2/q+1
InChIKeyAKAVVZYVFGJDDA-UHFFFAOYSA-N
MW474.38 g/mol
LogP5.04
Rot. Bonds4

About 1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone

1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone (PubChem CID 71557854) has the molecular formula C26H22BrN2O2+ and a molecular weight of 474.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone
PubChem CID71557854
Molecular FormulaC26H22BrN2O2+
Molecular Weight474.38 g/mol
Exact Mass473.09
IUPAC Name1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1cn(C2CCc3cc4c(cc32)OCC4)c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C26H22BrN2O2/c27-20-8-5-17(6-9-20)25(30)15-28-16-29(24-4-2-1-3-23(24)28)22-10-7-18-13-19-11-12-31-26(19)14-21(18)22/h1-6,8-9,13-14,16,22H,7,10-12,15H2/q+1
InChIKeyAKAVVZYVFGJDDA-UHFFFAOYSA-N
XLogP5.04
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone (CID 71557854) is 1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone is O=C(C[n+]1cn(C2CCc3cc4c(cc32)OCC4)c2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone?
The InChIKey is AKAVVZYVFGJDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN2O2/c27-20-8-5-17(6-9-20)25(30)15-28-16-29(24-4-2-1-3-23(24)28)22-10-7-18-13-19-11-12-31-26(19)14-21(18)22/h1-6,8-9,13-14,16,22H,7,10-12,15H2/q+1.
What are the key properties of 1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone?
1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone has a molecular weight of 474.38 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 71557854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).