3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one

C31H18O2S — CID 69281102

IUPAC3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)ccc12
InChIInChI=1S/C31H18O2S/c32-30-25-10-2-4-14-28(25)34-29-18-20(15-16-26(29)30)19-7-5-8-21(17-19)22-11-6-12-24-23-9-1-3-13-27(23)33-31(22)24/h1-18H
InChIKeyNQRMTFMESZIRIG-UHFFFAOYSA-N
MW454.55 g/mol
LogP8.65
Rot. Bonds2

About 3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one

3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one (PubChem CID 69281102) has the molecular formula C31H18O2S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one.

Molecular Properties

Compound Name3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one
PubChem CID69281102
Molecular FormulaC31H18O2S
Molecular Weight454.55 g/mol
Exact Mass454.10
IUPAC Name3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)ccc12
InChIInChI=1S/C31H18O2S/c32-30-25-10-2-4-14-28(25)34-29-18-20(15-16-26(29)30)19-7-5-8-21(17-19)22-11-6-12-24-23-9-1-3-13-27(23)33-31(22)24/h1-18H
InChIKeyNQRMTFMESZIRIG-UHFFFAOYSA-N
XLogP8.65
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran
CID 137458884
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
6-dibenzothiophen-2-yl-2-[3-(4-phenylphenyl)phenyl]dibenzofuran
CID 118349956
3-dibenzofuran-4-yl-7-(4-dibenzothiophen-2-ylphenyl)dibenzofuran;2-[3-[7-(4-dibenzofuran-2-ylphenyl)dibenzothiophen-3-yl]phenyl]dibenzofuran;2-[3-(7-dibenzothiophen-3-yldibenzothiophen-3-yl)phenyl]dibenzofuran;3-dibenzothiophen-3-yl-7-(1-phenyldibenzothiophen-3-yl)dibenzofuran
CID 165104594
6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran
CID 155257383
2-[3-(9-dibenzofuran-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377179
2-(3-dibenzofuran-4-yl-5-dibenzothiophen-3-ylphenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 163806979
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
2-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzofuran-3-ylphenyl)-4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;4-(4-dibenzofuran-3-ylphenyl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine;2-(3-dibenzothiophen-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2,4-diphenyl-6-(6-phenyldibenzofuran-3-yl)-1,3,5-triazine;2-phenyl-4,6-bis(6-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 157115619
N-(3-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-3-ylphenyl)-2-naphthalen-2-ylaniline
CID 168766912
4-[3-[3-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964725
2-(6-dibenzofuran-4-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazine
CID 154949233

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one?
The IUPAC name of 3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one (CID 69281102) is 3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one.
What is the SMILES notation for 3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one?
The canonical SMILES for 3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one is O=c1c2ccccc2sc2cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)ccc12.
What is the InChIKey of 3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one?
The InChIKey is NQRMTFMESZIRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18O2S/c32-30-25-10-2-4-14-28(25)34-29-18-20(15-16-26(29)30)19-7-5-8-21(17-19)22-11-6-12-24-23-9-1-3-13-27(23)33-31(22)24/h1-18H.
What are the key properties of 3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one?
3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one has a molecular weight of 454.55 g/mol, XLogP of 8.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one is sourced from PubChem (CID 69281102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).