7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile

C29H25N2+ — CID 170252140

IUPAC7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile
SMILESCc1cc(-c2ccccc2)c2c(c1-c1cccc[n+]1C)C(C)(C)c1cc(C#N)ccc1-2
InChIInChI=1S/C29H25N2/c1-19-16-23(21-10-6-5-7-11-21)27-22-14-13-20(18-30)17-24(22)29(2,3)28(27)26(19)25-12-8-9-15-31(25)4/h5-17H,1-4H3/q+1
InChIKeyOPYUVUDCYNGUTH-UHFFFAOYSA-N
MW401.53 g/mol
LogP6.33
Rot. Bonds2

About 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile

7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile (PubChem CID 170252140) has the molecular formula C29H25N2+ and a molecular weight of 401.53 g/mol. Its IUPAC name is 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile
PubChem CID170252140
Molecular FormulaC29H25N2+
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Name7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile
SMILESCc1cc(-c2ccccc2)c2c(c1-c1cccc[n+]1C)C(C)(C)c1cc(C#N)ccc1-2
InChIInChI=1S/C29H25N2/c1-19-16-23(21-10-6-5-7-11-21)27-22-14-13-20(18-30)17-24(22)29(2,3)28(27)26(19)25-12-8-9-15-31(25)4/h5-17H,1-4H3/q+1
InChIKeyOPYUVUDCYNGUTH-UHFFFAOYSA-N
XLogP6.33
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile
CID 170530574
7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile
CID 167365822
8-fluoro-2,9,9-trimethyl-1-(1-methylpyridin-1-ium-2-yl)fluorene-4-carbonitrile
CID 154615164
7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 170253029
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789
9-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253505
1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium
CID 160596176
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849563
5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile
CID 167365745
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170251973
6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250912

Frequently Asked Questions

What is the IUPAC name of 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile?
The IUPAC name of 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile (CID 170252140) is 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile.
What is the SMILES notation for 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile?
The canonical SMILES for 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile is Cc1cc(-c2ccccc2)c2c(c1-c1cccc[n+]1C)C(C)(C)c1cc(C#N)ccc1-2.
What is the InChIKey of 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile?
The InChIKey is OPYUVUDCYNGUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2/c1-19-16-23(21-10-6-5-7-11-21)27-22-14-13-20(18-30)17-24(22)29(2,3)28(27)26(19)25-12-8-9-15-31(25)4/h5-17H,1-4H3/q+1.
What are the key properties of 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile?
7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile has a molecular weight of 401.53 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile is sourced from PubChem (CID 170252140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).