1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene

C28H24S — CID 164821799

IUPAC1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene
SMILESCC(C)(C)c1cccc2sc3c(-c4cccc(-c5ccccc5)c4)cccc3c12
InChIInChI=1S/C28H24S/c1-28(2,3)24-16-9-17-25-26(24)23-15-8-14-22(27(23)29-25)21-13-7-12-20(18-21)19-10-5-4-6-11-19/h4-18H,1-3H3
InChIKeyCPWMARRKBQBQPR-UHFFFAOYSA-N
MW392.57 g/mol
LogP8.69
Rot. Bonds2

About 1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene

1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene (PubChem CID 164821799) has the molecular formula C28H24S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene.

Molecular Properties

Compound Name1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene
PubChem CID164821799
Molecular FormulaC28H24S
Molecular Weight392.57 g/mol
Exact Mass392.16
IUPAC Name1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene
SMILESCC(C)(C)c1cccc2sc3c(-c4cccc(-c5ccccc5)c4)cccc3c12
InChIInChI=1S/C28H24S/c1-28(2,3)24-16-9-17-25-26(24)23-15-8-14-22(27(23)29-25)21-13-7-12-20(18-21)19-10-5-4-6-11-19/h4-18H,1-3H3
InChIKeyCPWMARRKBQBQPR-UHFFFAOYSA-N
XLogP8.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene
CID 164821864
1-[3-(3-tert-butyl-5-phenylphenyl)phenyl]dibenzothiophene
CID 170133675
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
6-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-2-[6-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophen-1-yl]dibenzothiophene
CID 153066120
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 121261297
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
CID 159617411
CID 159617411
4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
4-[3-[9,10-diphenyl-6-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261884
4-[3-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene
CID 118346451

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene?
The IUPAC name of 1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene (CID 164821799) is 1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene.
What is the SMILES notation for 1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene?
The canonical SMILES for 1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene is CC(C)(C)c1cccc2sc3c(-c4cccc(-c5ccccc5)c4)cccc3c12.
What is the InChIKey of 1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene?
The InChIKey is CPWMARRKBQBQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24S/c1-28(2,3)24-16-9-17-25-26(24)23-15-8-14-22(27(23)29-25)21-13-7-12-20(18-21)19-10-5-4-6-11-19/h4-18H,1-3H3.
What are the key properties of 1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene?
1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene has a molecular weight of 392.57 g/mol, XLogP of 8.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene is sourced from PubChem (CID 164821799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).