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

C29H25N2+ — CID 167365822

IUPAC7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile
SMILESCc1ccc2c(c1-c1cccc[n+]1C)C(C)(C)c1c-2ccc(C#N)c1-c1ccccc1
InChIInChI=1S/C29H25N2/c1-19-13-15-22-23-16-14-21(18-30)26(20-10-6-5-7-11-20)28(23)29(2,3)27(22)25(19)24-12-8-9-17-31(24)4/h5-17H,1-4H3/q+1
InChIKeyUHBSMYSDOAKTKJ-UHFFFAOYSA-N
MW401.53 g/mol
LogP6.33
Rot. Bonds2

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

7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile (PubChem CID 167365822) 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)-1-phenylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile
PubChem CID167365822
Molecular FormulaC29H25N2+
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Name7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile
SMILESCc1ccc2c(c1-c1cccc[n+]1C)C(C)(C)c1c-2ccc(C#N)c1-c1ccccc1
InChIInChI=1S/C29H25N2/c1-19-13-15-22-23-16-14-21(18-30)26(20-10-6-5-7-11-20)28(23)29(2,3)27(22)25(19)24-12-8-9-17-31(24)4/h5-17H,1-4H3/q+1
InChIKeyUHBSMYSDOAKTKJ-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

8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile
CID 169283100
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789
2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium
CID 154615538
7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile
CID 170252140
8-(1,5-dimethylpyridin-1-ium-2-yl)-7,9,9-trimethylfluorene-1-carbonitrile
CID 170252084
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849563
8-fluoro-2,9,9-trimethyl-1-(1-methylpyridin-1-ium-2-yl)fluorene-4-carbonitrile
CID 154615164
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
5-deuterio-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 161312540
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317

Frequently Asked Questions

What is the IUPAC name of 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile?
The IUPAC name of 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile (CID 167365822) is 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile.
What is the SMILES notation for 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile?
The canonical SMILES for 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile is Cc1ccc2c(c1-c1cccc[n+]1C)C(C)(C)c1c-2ccc(C#N)c1-c1ccccc1.
What is the InChIKey of 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile?
The InChIKey is UHBSMYSDOAKTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2/c1-19-13-15-22-23-16-14-21(18-30)26(20-10-6-5-7-11-20)28(23)29(2,3)27(22)25(19)24-12-8-9-17-31(24)4/h5-17H,1-4H3/q+1.
What are the key properties of 7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile?
7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-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)-1-phenylfluorene-2-carbonitrile is sourced from PubChem (CID 167365822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).