6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile

C36H31FN2S — CID 170152650

IUPAC6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile
SMILESCC(C)(C)c1cnc(-c2cccc3c2S(C)(C)c2c-3ccc(C#N)c2-c2ccc(-c3ccccc3)cc2)cc1F
InChIInChI=1S/C36H31FN2S/c1-36(2,3)30-22-39-32(20-31(30)37)29-13-9-12-27-28-19-18-26(21-38)33(35(28)40(4,5)34(27)29)25-16-14-24(15-17-25)23-10-7-6-8-11-23/h6-20,22H,1-5H3
InChIKeyXSYIPNXURXBNLY-UHFFFAOYSA-N
MW542.72 g/mol
LogP9.85
Rot. Bonds3

About 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile

6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile (PubChem CID 170152650) has the molecular formula C36H31FN2S and a molecular weight of 542.72 g/mol. Its IUPAC name is 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile
PubChem CID170152650
Molecular FormulaC36H31FN2S
Molecular Weight542.72 g/mol
Exact Mass542.22
IUPAC Name6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile
SMILESCC(C)(C)c1cnc(-c2cccc3c2S(C)(C)c2c-3ccc(C#N)c2-c2ccc(-c3ccccc3)cc2)cc1F
InChIInChI=1S/C36H31FN2S/c1-36(2,3)30-22-39-32(20-31(30)37)29-13-9-12-27-28-19-18-26(21-38)33(35(28)40(4,5)34(27)29)25-16-14-24(15-17-25)23-10-7-6-8-11-23/h6-20,22H,1-5H3
InChIKeyXSYIPNXURXBNLY-UHFFFAOYSA-N
XLogP9.85
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile with MolForge

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Related Compounds

6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile
CID 170152693
5-tert-butyl-4-fluoro-2-[7-fluoro-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]pyridine
CID 170152904
8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile
CID 169283100
9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 176728745
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile
CID 169283058
3-fluoro-2-phenylbenzonitrile
CID 46314737
4-(4,5-dimethyl-2-pyridinyl)-2-phenylbenzonitrile
CID 170284634
2-methylsulfanyl-4-phenylbenzonitrile
CID 11528692
5-(2,6-diphenylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
CID 144713854
2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
2-(tert-butylamino)-5-(2-fluoro-3-phenylphenyl)pyridine-4-carbonitrile
CID 118598452
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812

Frequently Asked Questions

What is the IUPAC name of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile?
The IUPAC name of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile (CID 170152650) is 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile?
The canonical SMILES for 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile is CC(C)(C)c1cnc(-c2cccc3c2S(C)(C)c2c-3ccc(C#N)c2-c2ccc(-c3ccccc3)cc2)cc1F.
What is the InChIKey of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile?
The InChIKey is XSYIPNXURXBNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2S/c1-36(2,3)30-22-39-32(20-31(30)37)29-13-9-12-27-28-19-18-26(21-38)33(35(28)40(4,5)34(27)29)25-16-14-24(15-17-25)23-10-7-6-8-11-23/h6-20,22H,1-5H3.
What are the key properties of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile?
6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile has a molecular weight of 542.72 g/mol, XLogP of 9.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 170152650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).