6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile

C34H29FN2S — CID 170152693

IUPAC6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile
SMILESCC(C)(C)c1cnc(-c2cccc3c2S(C)(C)c2c-3ccc(C#N)c2-c2ccc3ccccc3c2)cc1F
InChIInChI=1S/C34H29FN2S/c1-34(2,3)28-20-37-30(18-29(28)35)27-12-8-11-25-26-16-15-24(19-36)31(33(26)38(4,5)32(25)27)23-14-13-21-9-6-7-10-22(21)17-23/h6-18,20H,1-5H3
InChIKeyQFOKZNOYTLXFST-UHFFFAOYSA-N
MW516.69 g/mol
LogP9.34
Rot. Bonds2

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

6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile (PubChem CID 170152693) has the molecular formula C34H29FN2S and a molecular weight of 516.69 g/mol. Its IUPAC name is 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile
PubChem CID170152693
Molecular FormulaC34H29FN2S
Molecular Weight516.69 g/mol
Exact Mass516.20
IUPAC Name6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile
SMILESCC(C)(C)c1cnc(-c2cccc3c2S(C)(C)c2c-3ccc(C#N)c2-c2ccc3ccccc3c2)cc1F
InChIInChI=1S/C34H29FN2S/c1-34(2,3)28-20-37-30(18-29(28)35)27-12-8-11-25-26-16-15-24(19-36)31(33(26)38(4,5)32(25)27)23-14-13-21-9-6-7-10-22(21)17-23/h6-18,20H,1-5H3
InChIKeyQFOKZNOYTLXFST-UHFFFAOYSA-N
XLogP9.34
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile
CID 170152650
5-tert-butyl-4-fluoro-2-[7-fluoro-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]pyridine
CID 170152904
6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile
CID 176756532
2-fluoro-6-naphthalen-2-ylbenzonitrile
CID 114898467
8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile
CID 169283100
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
4,5-dinaphthalen-2-ylbenzene-1,2-dicarbonitrile
CID 135379494
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
6-naphthalen-2-ylpyridine-3-carbonitrile
CID 10537434
9,9-dimethyl-7-[4-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]fluorene-4-carbonitrile
CID 162775710
6-(3-tert-butylphenyl)-2-fluoropyridine-3-carbonitrile
CID 165488418
4-[4-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297341

Frequently Asked Questions

What is the IUPAC name of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile?
The IUPAC name of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile (CID 170152693) is 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile.
What is the SMILES notation for 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile?
The canonical SMILES for 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile is CC(C)(C)c1cnc(-c2cccc3c2S(C)(C)c2c-3ccc(C#N)c2-c2ccc3ccccc3c2)cc1F.
What is the InChIKey of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile?
The InChIKey is QFOKZNOYTLXFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN2S/c1-34(2,3)28-20-37-30(18-29(28)35)27-12-8-11-25-26-16-15-24(19-36)31(33(26)38(4,5)32(25)27)23-14-13-21-9-6-7-10-22(21)17-23/h6-18,20H,1-5H3.
What are the key properties of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile?
6-(5-tert-butyl-4-fluoro-2-pyridinyl)-5,5-dimethyl-4-naphthalen-2-yldibenzothiophene-3-carbonitrile has a molecular weight of 516.69 g/mol, XLogP of 9.34, 2 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-naphthalen-2-yldibenzothiophene-3-carbonitrile is sourced from PubChem (CID 170152693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).