8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline

C31H16F9NO2S — CID 142622020

IUPAC8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOc1ccnc2c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cccc12
InChIInChI=1S/C31H16F9NO2S/c32-28(33,30(36,37)38)29(34,35)31(39,40)44-43-25-15-16-41-26-19(6-3-9-23(25)26)17-11-13-18(14-12-17)20-7-4-8-22-21-5-1-2-10-24(21)42-27(20)22/h1-16H
InChIKeyAWSIQRZZTQCELD-UHFFFAOYSA-N
MW637.52 g/mol
LogP10.92
Rot. Bonds7

About 8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline

8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline (PubChem CID 142622020) has the molecular formula C31H16F9NO2S and a molecular weight of 637.52 g/mol. Its IUPAC name is 8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline.

Molecular Properties

Compound Name8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline
PubChem CID142622020
Molecular FormulaC31H16F9NO2S
Molecular Weight637.52 g/mol
Exact Mass637.08
IUPAC Name8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOc1ccnc2c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cccc12
InChIInChI=1S/C31H16F9NO2S/c32-28(33,30(36,37)38)29(34,35)31(39,40)44-43-25-15-16-41-26-19(6-3-9-23(25)26)17-11-13-18(14-12-17)20-7-4-8-22-21-5-1-2-10-24(21)42-27(20)22/h1-16H
InChIKeyAWSIQRZZTQCELD-UHFFFAOYSA-N
XLogP10.92
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.52
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
The IUPAC name of 8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline (CID 142622020) is 8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline.
What is the SMILES notation for 8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
The canonical SMILES for 8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOc1ccnc2c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cccc12.
What is the InChIKey of 8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
The InChIKey is AWSIQRZZTQCELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F9NO2S/c32-28(33,30(36,37)38)29(34,35)31(39,40)44-43-25-15-16-41-26-19(6-3-9-23(25)26)17-11-13-18(14-12-17)20-7-4-8-22-21-5-1-2-10-24(21)42-27(20)22/h1-16H.
What are the key properties of 8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline has a molecular weight of 637.52 g/mol, XLogP of 10.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-dibenzofuran-4-ylphenyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline is sourced from PubChem (CID 142622020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).