4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene

C36H40S — CID 146578544

IUPAC4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene
SMILESCC(C)(C)c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C36H40S/c1-34(2,3)24-20-23(21-25(22-24)35(4,5)6)26-15-12-16-28(32(26)36(7,8)9)30-18-13-17-29-27-14-10-11-19-31(27)37-33(29)30/h10-22H,1-9H3
InChIKeyIOBFTGHLMLFQMW-UHFFFAOYSA-N
MW504.78 g/mol
LogP11.28
Rot. Bonds2

About 4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene

4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene (PubChem CID 146578544) has the molecular formula C36H40S and a molecular weight of 504.78 g/mol. Its IUPAC name is 4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene
PubChem CID146578544
Molecular FormulaC36H40S
Molecular Weight504.78 g/mol
Exact Mass504.29
IUPAC Name4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene
SMILESCC(C)(C)c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C36H40S/c1-34(2,3)24-20-23(21-25(22-24)35(4,5)6)26-15-12-16-28(32(26)36(7,8)9)30-18-13-17-29-27-14-10-11-19-31(27)37-33(29)30/h10-22H,1-9H3
InChIKeyIOBFTGHLMLFQMW-UHFFFAOYSA-N
XLogP11.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2-tert-butyl-3-phenylphenyl)dibenzothiophene
CID 146578977
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 66684505
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]naphthalen-1-amine
CID 170302037
N-(2-dibenzothiophen-4-ylphenyl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170294383
N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline
CID 170302040
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 170301701
3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene
CID 59386402
4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688457

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene?
The IUPAC name of 4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene (CID 146578544) is 4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene.
What is the SMILES notation for 4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene?
The canonical SMILES for 4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene is CC(C)(C)c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene?
The InChIKey is IOBFTGHLMLFQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40S/c1-34(2,3)24-20-23(21-25(22-24)35(4,5)6)26-15-12-16-28(32(26)36(7,8)9)30-18-13-17-29-27-14-10-11-19-31(27)37-33(29)30/h10-22H,1-9H3.
What are the key properties of 4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene?
4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene has a molecular weight of 504.78 g/mol, XLogP of 11.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene is sourced from PubChem (CID 146578544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).