2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene

C25H20S — CID 129266980

IUPAC2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene
SMILESCc1ccc(C2=CC=CCC2)cc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C25H20S/c1-17-11-12-19(18-7-3-2-4-8-18)15-22(17)20-13-14-25-23(16-20)21-9-5-6-10-24(21)26-25/h2-3,5-7,9-16H,4,8H2,1H3
InChIKeyBDOJVNWIWBWKFR-UHFFFAOYSA-N
MW352.50 g/mol
LogP7.76
Rot. Bonds2

About 2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene

2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene (PubChem CID 129266980) has the molecular formula C25H20S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene.

Molecular Properties

Compound Name2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene
PubChem CID129266980
Molecular FormulaC25H20S
Molecular Weight352.50 g/mol
Exact Mass352.13
IUPAC Name2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene
SMILESCc1ccc(C2=CC=CCC2)cc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C25H20S/c1-17-11-12-19(18-7-3-2-4-8-18)15-22(17)20-13-14-25-23(16-20)21-9-5-6-10-24(21)26-25/h2-3,5-7,9-16H,4,8H2,1H3
InChIKeyBDOJVNWIWBWKFR-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline
CID 154955078
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene
CID 174827544
1-methyl-8-(2-methyldibenzothiophen-3-yl)dibenzothiophene
CID 175613525
2-(3-cyclohexa-1,3-dien-1-yl-5-dibenzothiophen-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 145430347
2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 130439927
2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol
CID 169075776
3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene
CID 123966745
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[8-[2-[3-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134198719
6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 166690234
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane
CID 144803406
10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine
CID 88858582

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene?
The IUPAC name of 2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene (CID 129266980) is 2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene.
What is the SMILES notation for 2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene?
The canonical SMILES for 2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene is Cc1ccc(C2=CC=CCC2)cc1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene?
The InChIKey is BDOJVNWIWBWKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20S/c1-17-11-12-19(18-7-3-2-4-8-18)15-22(17)20-13-14-25-23(16-20)21-9-5-6-10-24(21)26-25/h2-3,5-7,9-16H,4,8H2,1H3.
What are the key properties of 2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene?
2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene has a molecular weight of 352.50 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene is sourced from PubChem (CID 129266980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).