6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile

C30H20FN2O+ — CID 169283008

IUPAC6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4cccc5ccccc45)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C
InChIInChI=1S/C30H20FN2O/c1-18-10-12-24-25-13-11-20(17-32)28(23-9-5-7-19-6-3-4-8-22(19)23)30(25)34-29(24)27(18)26-16-21(31)14-15-33(26)2/h3-16H,1-2H3/q+1
InChIKeyMYTOMKFDCIVJPQ-UHFFFAOYSA-N
MW443.50 g/mol
LogP7.22
Rot. Bonds2

About 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile

6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile (PubChem CID 169283008) has the molecular formula C30H20FN2O+ and a molecular weight of 443.50 g/mol. Its IUPAC name is 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
PubChem CID169283008
Molecular FormulaC30H20FN2O+
Molecular Weight443.50 g/mol
Exact Mass443.16
IUPAC Name6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4cccc5ccccc45)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C
InChIInChI=1S/C30H20FN2O/c1-18-10-12-24-25-13-11-20(17-32)28(23-9-5-7-19-6-3-4-8-22(19)23)30(25)34-29(24)27(18)26-16-21(31)14-15-33(26)2/h3-16H,1-2H3/q+1
InChIKeyMYTOMKFDCIVJPQ-UHFFFAOYSA-N
XLogP7.22
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 57.22
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

6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283036
6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283107
4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282878
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166037695
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161
4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169077176
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169282637
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 169282601
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038113

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile?
The IUPAC name of 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile (CID 169283008) is 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile?
The canonical SMILES for 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4cccc5ccccc45)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C.
What is the InChIKey of 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile?
The InChIKey is MYTOMKFDCIVJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20FN2O/c1-18-10-12-24-25-13-11-20(17-32)28(23-9-5-7-19-6-3-4-8-22(19)23)30(25)34-29(24)27(18)26-16-21(31)14-15-33(26)2/h3-16H,1-2H3/q+1.
What are the key properties of 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile?
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile has a molecular weight of 443.50 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile is sourced from PubChem (CID 169283008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).