4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

C35H26FN2O+ — CID 169282878

IUPAC4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C
InChIInChI=1S/C35H26FN2O/c1-20-9-12-26-27-14-11-22(19-37)32(34(27)39-33(26)31(20)30-18-23(36)15-16-38(30)4)21-10-13-25-24-7-5-6-8-28(24)35(2,3)29(25)17-21/h5-18H,1-4H3/q+1
InChIKeyCGTNWGLHEHISNS-UHFFFAOYSA-N
MW509.60 g/mol
LogP8.37
Rot. Bonds2

About 4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (PubChem CID 169282878) has the molecular formula C35H26FN2O+ and a molecular weight of 509.60 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
PubChem CID169282878
Molecular FormulaC35H26FN2O+
Molecular Weight509.60 g/mol
Exact Mass509.20
IUPAC Name4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C
InChIInChI=1S/C35H26FN2O/c1-20-9-12-26-27-14-11-22(19-37)32(34(27)39-33(26)31(20)30-18-23(36)15-16-38(30)4)21-10-13-25-24-7-5-6-8-28(24)35(2,3)29(25)17-21/h5-18H,1-4H3/q+1
InChIKeyCGTNWGLHEHISNS-UHFFFAOYSA-N
XLogP8.37
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 58.37
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-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849563
4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169282688
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283008
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile
CID 166051613
4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166037695
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849172
4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium
CID 169282919
4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
CID 169282687
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164849327
4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
CID 169283139

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (CID 169282878) is 4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C.
What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is CGTNWGLHEHISNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN2O/c1-20-9-12-26-27-14-11-22(19-37)32(34(27)39-33(26)31(20)30-18-23(36)15-16-38(30)4)21-10-13-25-24-7-5-6-8-28(24)35(2,3)29(25)17-21/h5-18H,1-4H3/q+1.
What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 509.60 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 169282878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).