2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene

C115H86O2S5 — CID 158418392

IUPAC2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
SMILESCc1ccc(-c2ccc3oc4ccccc4c3c2)cc1.Cc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.Cc1ccc(-c2cccc3c2oc2ccccc23)cc1.Cc1ccc(-c2cccc3c2sc2ccccc23)cc1.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2sc3ccccc3c2c1.Cc1cccc2c1sc1ccccc12
InChIInChI=1S/2C19H14O.2C19H14S.3C13H10S/c1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-6-8-14(9-7-13)15-10-11-19-17(12-15)16-4-2-3-5-18(16)20-19;1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-6-8-14(9-7-13)15-10-11-19-17(12-15)16-4-2-3-5-18(16)20-19;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h4*2-12H,1H3;3*2-8H,1H3
InChIKeyHAENOKRTSBNFSC-UHFFFAOYSA-N
MW1660.29 g/mol
LogP36.27
Rot. Bonds4

About 2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene

2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene (PubChem CID 158418392) has the molecular formula C115H86O2S5 and a molecular weight of 1660.29 g/mol. Its IUPAC name is 2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene.

Molecular Properties

Compound Name2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
PubChem CID158418392
Molecular FormulaC115H86O2S5
Molecular Weight1660.29 g/mol
Exact Mass1658.52
IUPAC Name2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
SMILESCc1ccc(-c2ccc3oc4ccccc4c3c2)cc1.Cc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.Cc1ccc(-c2cccc3c2oc2ccccc23)cc1.Cc1ccc(-c2cccc3c2sc2ccccc23)cc1.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2sc3ccccc3c2c1.Cc1cccc2c1sc1ccccc12
InChIInChI=1S/2C19H14O.2C19H14S.3C13H10S/c1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-6-8-14(9-7-13)15-10-11-19-17(12-15)16-4-2-3-5-18(16)20-19;1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-6-8-14(9-7-13)15-10-11-19-17(12-15)16-4-2-3-5-18(16)20-19;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h4*2-12H,1H3;3*2-8H,1H3
InChIKeyHAENOKRTSBNFSC-UHFFFAOYSA-N
XLogP36.27
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001660.29
LogP ≤ 536.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene with MolForge

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Related Compounds

4-(2-methylphenyl)dibenzofuran;4-(3-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158800046
4-(2-methylphenyl)dibenzofuran;2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;4-(3-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158111097
1,3-bis(3-methylphenyl)benzene;1,3-bis(4-methylphenyl)benzene;1,4-bis(4-methylphenyl)benzene;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;3,7-dimethyldibenzofuran;2,6-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene
CID 158098626
1,8-dimethyldibenzofuran;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;1,8-dimethyldibenzothiophene;2,6-dimethyldibenzothiophene;2,7-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,6-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene;1-methyl-2-(2-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(3-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480425
1-methyldibenzofuran;2-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;bis(4-methyldibenzothiophene);toluene
CID 165090146
N,N-bis[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-phenylaniline;7-dibenzofuran-4-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine;N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenylaniline
CID 160895838
2,8-bis(4-dibenzofuran-1-ylphenyl)dibenzofuran;1,9-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene;1-(4-dibenzofuran-3-ylphenyl)-9-(4-dibenzofuran-4-ylphenyl)dibenzofuran
CID 165009748
4-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118406191
4-[3-[11-(3-dibenzothiophen-4-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene;2-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 158785351
13,27-bis(3-dibenzothiophen-4-ylphenyl)-20-oxanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;13,27-bis(3-dibenzothiophen-4-ylphenyl)-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;4-(27-dibenzofuran-4-yl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl)dibenzofuran;13,27-di(dibenzothiophen-2-yl)-20-oxanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;13,27-di(dibenzothiophen-4-yl)-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene
CID 160796872
3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene
CID 158033812
4-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene;2-phenyl-8-triphenylen-2-yldibenzofuran;4-phenyl-6-triphenylen-2-yldibenzofuran;4-phenyl-6-triphenylen-2-yldibenzothiophene;2-triphenylen-2-yldibenzofuran
CID 158113882

Frequently Asked Questions

What is the IUPAC name of 2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene?
The IUPAC name of 2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene (CID 158418392) is 2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene.
What is the SMILES notation for 2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene?
The canonical SMILES for 2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene is Cc1ccc(-c2ccc3oc4ccccc4c3c2)cc1.Cc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.Cc1ccc(-c2cccc3c2oc2ccccc23)cc1.Cc1ccc(-c2cccc3c2sc2ccccc23)cc1.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2sc3ccccc3c2c1.Cc1cccc2c1sc1ccccc12.
What is the InChIKey of 2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene?
The InChIKey is HAENOKRTSBNFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14O.2C19H14S.3C13H10S/c1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-6-8-14(9-7-13)15-10-11-19-17(12-15)16-4-2-3-5-18(16)20-19;1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-6-8-14(9-7-13)15-10-11-19-17(12-15)16-4-2-3-5-18(16)20-19;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h4*2-12H,1H3;3*2-8H,1H3.
What are the key properties of 2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene?
2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene has a molecular weight of 1660.29 g/mol, XLogP of 36.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene is sourced from PubChem (CID 158418392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).