4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine

C29H27NS — CID 169038578

IUPAC4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine
SMILESCc1ccc(-c2ccc3c(c2)sc2ccc(-c4cc(CC(C)(C)C)ccn4)cc23)cc1
InChIInChI=1S/C29H27NS/c1-19-5-7-21(8-6-19)22-9-11-24-25-16-23(10-12-27(25)31-28(24)17-22)26-15-20(13-14-30-26)18-29(2,3)4/h5-17H,18H2,1-4H3
InChIKeyCTPSUDFLBUNPOL-UHFFFAOYSA-N
MW421.61 g/mol
LogP8.68
Rot. Bonds3

About 4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine

4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine (PubChem CID 169038578) has the molecular formula C29H27NS and a molecular weight of 421.61 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine
PubChem CID169038578
Molecular FormulaC29H27NS
Molecular Weight421.61 g/mol
Exact Mass421.19
IUPAC Name4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine
SMILESCc1ccc(-c2ccc3c(c2)sc2ccc(-c4cc(CC(C)(C)C)ccn4)cc23)cc1
InChIInChI=1S/C29H27NS/c1-19-5-7-21(8-6-19)22-9-11-24-25-16-23(10-12-27(25)31-28(24)17-22)26-15-20(13-14-30-26)18-29(2,3)4/h5-17H,18H2,1-4H3
InChIKeyCTPSUDFLBUNPOL-UHFFFAOYSA-N
XLogP8.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,2-dimethylpropyl)-2-(4-methylphenyl)pyridine
CID 162485913
4-(2,2-dimethylpropyl)-2-(8-phenyldibenzothiophen-4-yl)pyridine
CID 166574741
4-phenyl-2-(7-phenyldibenzothiophen-2-yl)pyridine
CID 166574154
2-[8-(4-methylphenyl)dibenzothiophen-2-yl]-4-propan-2-ylpyridine
CID 166578354
4-methyl-2-(7-phenyldibenzothiophen-3-yl)pyridine
CID 166575205
4-(2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-2-yl)pyridine
CID 166578236
2-[3-(2,2-dimethylpropyl)phenyl]dibenzothiophene
CID 154989313
2-[7-(2-fluorophenyl)dibenzothiophen-2-yl]-4-methylpyridine
CID 166575809
2-[7-(4-fluorophenyl)dibenzothiophen-2-yl]-4-(3-methylbutan-2-yl)pyridine
CID 166577015
4-[dideuterio(phenyl)methyl]-2-(7-fluorodibenzothiophen-2-yl)pyridine
CID 162709786
(4-methylphenyl)-[4-[7-[4-[(4-methylphenyl)-diphenylsilyl]phenyl]dibenzothiophen-2-yl]phenyl]-diphenylsilane
CID 141320991
2-[7-(4-fluorophenyl)dibenzothiophen-2-yl]pyridine
CID 166576691

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine?
The IUPAC name of 4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine (CID 169038578) is 4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine is Cc1ccc(-c2ccc3c(c2)sc2ccc(-c4cc(CC(C)(C)C)ccn4)cc23)cc1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine?
The InChIKey is CTPSUDFLBUNPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NS/c1-19-5-7-21(8-6-19)22-9-11-24-25-16-23(10-12-27(25)31-28(24)17-22)26-15-20(13-14-30-26)18-29(2,3)4/h5-17H,18H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine?
4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine has a molecular weight of 421.61 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine is sourced from PubChem (CID 169038578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).