4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene

C25H18S — CID 162708065

IUPAC4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene
SMILES[2H]C([2H])(c1ccccc1)c1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C25H18S/c1-2-8-18(9-3-1)16-19-10-6-11-20(17-19)21-13-7-14-23-22-12-4-5-15-24(22)26-25(21)23/h1-15,17H,16H2/i16D2
InChIKeyIDVDVFWQFUFUSL-BPPAMHLBSA-N
MW352.50 g/mol
LogP7.31
Rot. Bonds3

About 4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene

4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene (PubChem CID 162708065) has the molecular formula C25H18S and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene
PubChem CID162708065
Molecular FormulaC25H18S
Molecular Weight352.50 g/mol
Exact Mass352.13
IUPAC Name4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene
SMILES[2H]C([2H])(c1ccccc1)c1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C25H18S/c1-2-8-18(9-3-1)16-19-10-6-11-20(17-19)21-13-7-14-23-22-12-4-5-15-24(22)26-25(21)23/h1-15,17H,16H2/i16D2
InChIKeyIDVDVFWQFUFUSL-BPPAMHLBSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-(3-chlorophenyl)dibenzothiophene
CID 118232411
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397381
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975

Frequently Asked Questions

What is the IUPAC name of 4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene?
The IUPAC name of 4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene (CID 162708065) is 4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene.
What is the SMILES notation for 4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene?
The canonical SMILES for 4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene is [2H]C([2H])(c1ccccc1)c1cccc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene?
The InChIKey is IDVDVFWQFUFUSL-BPPAMHLBSA-N. The full InChI is InChI=1S/C25H18S/c1-2-8-18(9-3-1)16-19-10-6-11-20(17-19)21-13-7-14-23-22-12-4-5-15-24(22)26-25(21)23/h1-15,17H,16H2/i16D2.
What are the key properties of 4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene?
4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene has a molecular weight of 352.50 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[dideuterio(phenyl)methyl]phenyl]dibenzothiophene is sourced from PubChem (CID 162708065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).