2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium

C29H21F2N2O+ — CID 153464510

IUPAC2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3-c3ccccc3)cc[n+]1C)oc1cc(F)cc(F)c12
InChIInChI=1S/C29H21F2N2O/c1-18-14-23-26(34-27-16-20(30)15-24(31)28(23)27)17-22(18)29-32(2)12-13-33(29)25-11-7-6-10-21(25)19-8-4-3-5-9-19/h3-17H,1-2H3/q+1
InChIKeyZPCYMAYSFDOVSS-UHFFFAOYSA-N
MW451.50 g/mol
LogP7.12
Rot. Bonds3

About 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium

2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium (PubChem CID 153464510) has the molecular formula C29H21F2N2O+ and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
PubChem CID153464510
Molecular FormulaC29H21F2N2O+
Molecular Weight451.50 g/mol
Exact Mass451.16
IUPAC Name2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3-c3ccccc3)cc[n+]1C)oc1cc(F)cc(F)c12
InChIInChI=1S/C29H21F2N2O/c1-18-14-23-26(34-27-16-20(30)15-24(31)28(23)27)17-22(18)29-32(2)12-13-33(29)25-11-7-6-10-21(25)19-8-4-3-5-9-19/h3-17H,1-2H3/q+1
InChIKeyZPCYMAYSFDOVSS-UHFFFAOYSA-N
XLogP7.12
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
The IUPAC name of 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium (CID 153464510) is 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium.
What is the SMILES notation for 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
The canonical SMILES for 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium is Cc1cc2c(cc1-c1n(-c3ccccc3-c3ccccc3)cc[n+]1C)oc1cc(F)cc(F)c12.
What is the InChIKey of 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
The InChIKey is ZPCYMAYSFDOVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N2O/c1-18-14-23-26(34-27-16-20(30)15-24(31)28(23)27)17-22(18)29-32(2)12-13-33(29)25-11-7-6-10-21(25)19-8-4-3-5-9-19/h3-17H,1-2H3/q+1.
What are the key properties of 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium has a molecular weight of 451.50 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium is sourced from PubChem (CID 153464510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).