1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene

C28H24S — CID 164821864

IUPAC1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene
SMILESCC(C)(C)c1cccc2sc3cccc(-c4cccc(-c5ccccc5)c4)c3c12
InChIInChI=1S/C28H24S/c1-28(2,3)23-15-9-17-25-27(23)26-22(14-8-16-24(26)29-25)21-13-7-12-20(18-21)19-10-5-4-6-11-19/h4-18H,1-3H3
InChIKeyDVJBVFMNJJSZGY-UHFFFAOYSA-N
MW392.57 g/mol
LogP8.69
Rot. Bonds2

About 1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene

1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene (PubChem CID 164821864) has the molecular formula C28H24S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene.

Molecular Properties

Compound Name1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene
PubChem CID164821864
Molecular FormulaC28H24S
Molecular Weight392.57 g/mol
Exact Mass392.16
IUPAC Name1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene
SMILESCC(C)(C)c1cccc2sc3cccc(-c4cccc(-c5ccccc5)c4)c3c12
InChIInChI=1S/C28H24S/c1-28(2,3)23-15-9-17-25-27(23)26-22(14-8-16-24(26)29-25)21-13-7-12-20(18-21)19-10-5-4-6-11-19/h4-18H,1-3H3
InChIKeyDVJBVFMNJJSZGY-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-6-(3-phenylphenyl)dibenzothiophene
CID 164821799
1-[3-(3-tert-butyl-5-phenylphenyl)phenyl]dibenzothiophene
CID 170133675
N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 121261361
1-[3-(2-methylphenyl)phenyl]dibenzothiophene
CID 146397329
1-tert-butyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 141150554
1-tert-butyl-2-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene
CID 141427914
2-tert-butyl-4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177113429
1-(3-chloro-5-phenylphenyl)dibenzothiophene
CID 175911263
11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran
CID 176777529
1-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butylnaphthalene;bis(1-tert-butyl-2-phenylbenzene);tris(1-tert-butyl-3-phenylbenzene);bis(1-tert-butyl-4-phenylbenzene)
CID 165040685
9-[2-(3-dibenzothiophen-1-ylphenyl)phenyl]-3-phenylcarbazole
CID 166037348
6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449125

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene?
The IUPAC name of 1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene (CID 164821864) is 1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene.
What is the SMILES notation for 1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene?
The canonical SMILES for 1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene is CC(C)(C)c1cccc2sc3cccc(-c4cccc(-c5ccccc5)c4)c3c12.
What is the InChIKey of 1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene?
The InChIKey is DVJBVFMNJJSZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24S/c1-28(2,3)23-15-9-17-25-27(23)26-22(14-8-16-24(26)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-9-(3-phenylphenyl)dibenzothiophene?
1-tert-butyl-9-(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-9-(3-phenylphenyl)dibenzothiophene is sourced from PubChem (CID 164821864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).