8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile

C39H36FN2+ — CID 169283100

IUPAC8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile
SMILESCc1ccc2c(c1-c1cc(F)c(C(C)(C)C)c[n+]1C)C(C)(C)c1c-2ccc(C#N)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H36FN2/c1-24-13-19-29-30-20-18-28(22-41)35(27-16-14-26(15-17-27)25-11-9-8-10-12-25)37(30)39(5,6)36(29)34(24)33-21-32(40)31(23-42(33)7)38(2,3)4/h8-21,23H,1-7H3/q+1
InChIKeyWIKKXOIJXBIACV-UHFFFAOYSA-N
MW551.73 g/mol
LogP9.44
Rot. Bonds3

About 8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile

8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile (PubChem CID 169283100) has the molecular formula C39H36FN2+ and a molecular weight of 551.73 g/mol. Its IUPAC name is 8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile.

Molecular Properties

Compound Name8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile
PubChem CID169283100
Molecular FormulaC39H36FN2+
Molecular Weight551.73 g/mol
Exact Mass551.29
IUPAC Name8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile
SMILESCc1ccc2c(c1-c1cc(F)c(C(C)(C)C)c[n+]1C)C(C)(C)c1c-2ccc(C#N)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H36FN2/c1-24-13-19-29-30-20-18-28(22-41)35(27-16-14-26(15-17-27)25-11-9-8-10-12-25)37(30)39(5,6)36(29)34(24)33-21-32(40)31(23-42(33)7)38(2,3)4/h8-21,23H,1-7H3/q+1
InChIKeyWIKKXOIJXBIACV-UHFFFAOYSA-N
XLogP9.44
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 59.44
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

7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile
CID 167365822
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile
CID 169283058
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
6-(4-fluoro-1-methyl-5-trimethylgermylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282789
6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile
CID 170152650
8-(1,5-dimethylpyridin-1-ium-2-yl)-7,9,9-trimethylfluorene-1-carbonitrile
CID 170252084
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169282734
tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine
CID 159723170
5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169282637
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,5,7-trimethyl-4-naphthalen-2-ylbenzo[b][1]benzosilole-3-carbonitrile
CID 169283096
4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium
CID 169282919

Frequently Asked Questions

What is the IUPAC name of 8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile?
The IUPAC name of 8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile (CID 169283100) is 8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile.
What is the SMILES notation for 8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile?
The canonical SMILES for 8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile is Cc1ccc2c(c1-c1cc(F)c(C(C)(C)C)c[n+]1C)C(C)(C)c1c-2ccc(C#N)c1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile?
The InChIKey is WIKKXOIJXBIACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN2/c1-24-13-19-29-30-20-18-28(22-41)35(27-16-14-26(15-17-27)25-11-9-8-10-12-25)37(30)39(5,6)36(29)34(24)33-21-32(40)31(23-42(33)7)38(2,3)4/h8-21,23H,1-7H3/q+1.
What are the key properties of 8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile?
8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile has a molecular weight of 551.73 g/mol, XLogP of 9.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile is sourced from PubChem (CID 169283100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).