1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene

C23H22S — CID 154989327

IUPAC1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene
SMILESCC(C)(C)Cc1ccc(-c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C23H22S/c1-23(2,3)15-16-11-13-17(14-12-16)18-8-6-10-21-22(18)19-7-4-5-9-20(19)24-21/h4-14H,15H2,1-3H3
InChIKeyNPPBHULPGTUJQN-UHFFFAOYSA-N
MW330.50 g/mol
LogP7.31
Rot. Bonds2

About 1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene

1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene (PubChem CID 154989327) has the molecular formula C23H22S and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene
PubChem CID154989327
Molecular FormulaC23H22S
Molecular Weight330.50 g/mol
Exact Mass330.14
IUPAC Name1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene
SMILESCC(C)(C)Cc1ccc(-c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C23H22S/c1-23(2,3)15-16-11-13-17(14-12-16)18-8-6-10-21-22(18)19-7-4-5-9-20(19)24-21/h4-14H,15H2,1-3H3
InChIKeyNPPBHULPGTUJQN-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-dibenzothiophen-1-ylphenyl)methanamine
CID 153362309
1-phenyldibenzothiophene;hydrobromide
CID 174679709
1-(2,2-dimethylpropyl)dibenzothiophene
CID 139500455
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
1-[4-(trifluoromethyl)phenyl]dibenzothiophene
CID 158974890
4-dibenzothiophen-1-yl-N-phenylaniline
CID 134240778
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546
2-[3-(2,2-dimethylpropyl)phenyl]dibenzothiophene
CID 154989313
1-[3-(3-tert-butyl-5-phenylphenyl)phenyl]dibenzothiophene
CID 170133675
1-(2,2-dimethylpropyl)-4-phenylbenzene
CID 23381564

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene?
The IUPAC name of 1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene (CID 154989327) is 1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene.
What is the SMILES notation for 1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene?
The canonical SMILES for 1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene is CC(C)(C)Cc1ccc(-c2cccc3sc4ccccc4c23)cc1.
What is the InChIKey of 1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene?
The InChIKey is NPPBHULPGTUJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22S/c1-23(2,3)15-16-11-13-17(14-12-16)18-8-6-10-21-22(18)19-7-4-5-9-20(19)24-21/h4-14H,15H2,1-3H3.
What are the key properties of 1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene?
1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene has a molecular weight of 330.50 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene is sourced from PubChem (CID 154989327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).