4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

C31H28FN2O+ — CID 166037695

IUPAC4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(CC(C)(C)C)cc4)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C
InChIInChI=1S/C31H28FN2O/c1-19-6-12-24-25-13-11-22(18-33)28(21-9-7-20(8-10-21)17-31(2,3)4)30(25)35-29(24)27(19)26-16-23(32)14-15-34(26)5/h6-16H,17H2,1-5H3/q+1
InChIKeyHFWLAJITAXVJGS-UHFFFAOYSA-N
MW463.58 g/mol
LogP7.65
Rot. Bonds3

About 4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (PubChem CID 166037695) has the molecular formula C31H28FN2O+ and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
PubChem CID166037695
Molecular FormulaC31H28FN2O+
Molecular Weight463.58 g/mol
Exact Mass463.22
IUPAC Name4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(CC(C)(C)C)cc4)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C
InChIInChI=1S/C31H28FN2O/c1-19-6-12-24-25-13-11-22(18-33)28(21-9-7-20(8-10-21)17-31(2,3)4)30(25)35-29(24)27(19)26-16-23(32)14-15-34(26)5/h6-16H,17H2,1-5H3/q+1
InChIKeyHFWLAJITAXVJGS-UHFFFAOYSA-N
XLogP7.65
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 57.65
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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Related Compounds

4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037766
4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038204
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283008
4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282878
4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 167357928
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 164849788
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
CID 164849257
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
7-methyl-4-[4-(2-methylpropyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037701

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (CID 166037695) is 4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc(CC(C)(C)C)cc4)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C.
What is the InChIKey of 4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is HFWLAJITAXVJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN2O/c1-19-6-12-24-25-13-11-22(18-33)28(21-9-7-20(8-10-21)17-31(2,3)4)30(25)35-29(24)27(19)26-16-23(32)14-15-34(26)5/h6-16H,17H2,1-5H3/q+1.
What are the key properties of 4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 463.58 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 166037695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).