6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile

C36H30FN2S+ — CID 169283058

IUPAC6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile
SMILESCc1ccc2c(sc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc32)c1-c1cc(C(C)(C)C)c(F)c[n+]1C
InChIInChI=1S/C36H30FN2S/c1-22-11-17-27-28-18-16-26(20-38)33(25-14-12-24(13-15-25)23-9-7-6-8-10-23)35(28)40-34(27)32(22)31-19-29(36(2,3)4)30(37)21-39(31)5/h6-19,21H,1-5H3/q+1
InChIKeyXGQIDPOKCVNSHB-UHFFFAOYSA-N
MW541.72 g/mol
LogP9.50
Rot. Bonds3

About 6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile

6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile (PubChem CID 169283058) has the molecular formula C36H30FN2S+ and a molecular weight of 541.72 g/mol. Its IUPAC name is 6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile
PubChem CID169283058
Molecular FormulaC36H30FN2S+
Molecular Weight541.72 g/mol
Exact Mass541.21
IUPAC Name6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile
SMILESCc1ccc2c(sc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc32)c1-c1cc(C(C)(C)C)c(F)c[n+]1C
InChIInChI=1S/C36H30FN2S/c1-22-11-17-27-28-18-16-26(20-38)33(25-14-12-24(13-15-25)23-9-7-6-8-10-23)35(28)40-34(27)32(22)31-19-29(36(2,3)4)30(37)21-39(31)5/h6-19,21H,1-5H3/q+1
InChIKeyXGQIDPOKCVNSHB-UHFFFAOYSA-N
XLogP9.50
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 59.50
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-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile
CID 169283100
4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 166043397
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169282734
6-(4-fluoro-1-methyl-5-trimethylgermylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282789
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252016
9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282714
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 169282601
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium
CID 169282919
6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile
CID 164778803

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile?
The IUPAC name of 6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile (CID 169283058) is 6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile?
The canonical SMILES for 6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile is Cc1ccc2c(sc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc32)c1-c1cc(C(C)(C)C)c(F)c[n+]1C.
What is the InChIKey of 6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile?
The InChIKey is XGQIDPOKCVNSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN2S/c1-22-11-17-27-28-18-16-26(20-38)33(25-14-12-24(13-15-25)23-9-7-6-8-10-23)35(28)40-34(27)32(22)31-19-29(36(2,3)4)30(37)21-39(31)5/h6-19,21H,1-5H3/q+1.
What are the key properties of 6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile?
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile has a molecular weight of 541.72 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 169283058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).