2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide

C34H25BrN2O3 — CID 162653665

IUPAC2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1cn(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C34H25N2O3.BrH/c37-30(24-10-2-1-3-11-24)22-36-23-35(28-14-6-7-15-29(28)36)19-18-27(33-20-25-12-4-8-16-31(25)38-33)34-21-26-13-5-9-17-32(26)39-34;/h1-18,20-21,23H,19,22H2;1H/q+1;/p-1
InChIKeySZCIHUWMKZENJX-UHFFFAOYSA-M
MW589.49 g/mol
LogP4.44
Rot. Bonds7

About 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide

2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 162653665) has the molecular formula C34H25BrN2O3 and a molecular weight of 589.49 g/mol. Its IUPAC name is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID162653665
Molecular FormulaC34H25BrN2O3
Molecular Weight589.49 g/mol
Exact Mass588.10
IUPAC Name2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1cn(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C34H25N2O3.BrH/c37-30(24-10-2-1-3-11-24)22-36-23-35(28-14-6-7-15-29(28)36)19-18-27(33-20-25-12-4-8-16-31(25)38-33)34-21-26-13-5-9-17-32(26)39-34;/h1-18,20-21,23H,19,22H2;1H/q+1;/p-1
InChIKeySZCIHUWMKZENJX-UHFFFAOYSA-M
XLogP4.44
TPSA52.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide (CID 162653665) is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide is O=C(C[n+]1cn(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc21)c1ccccc1.[Br-].
What is the InChIKey of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is SZCIHUWMKZENJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H25N2O3.BrH/c37-30(24-10-2-1-3-11-24)22-36-23-35(28-14-6-7-15-29(28)36)19-18-27(33-20-25-12-4-8-16-31(25)38-33)34-21-26-13-5-9-17-32(26)39-34;/h1-18,20-21,23H,19,22H2;1H/q+1;/p-1.
What are the key properties of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide?
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 589.49 g/mol, XLogP of 4.44, 7 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]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 162653665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).