3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline

C34H19F9N4OS — CID 142621904

IUPAC3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOc1c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cnc2ccccc12
InChIInChI=1S/C34H19F9N4OS/c35-31(36,33(39,40)41)32(37,38)34(42,43)49-48-27-24-13-7-8-14-26(24)44-19-25(27)20-15-17-23(18-16-20)30-46-28(21-9-3-1-4-10-21)45-29(47-30)22-11-5-2-6-12-22/h1-19H
InChIKeyYRIRGLXONIFKTL-UHFFFAOYSA-N
MW702.60 g/mol
LogP10.54
Rot. Bonds9

About 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline

3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline (PubChem CID 142621904) has the molecular formula C34H19F9N4OS and a molecular weight of 702.60 g/mol. Its IUPAC name is 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline.

Molecular Properties

Compound Name3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline
PubChem CID142621904
Molecular FormulaC34H19F9N4OS
Molecular Weight702.60 g/mol
Exact Mass702.11
IUPAC Name3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOc1c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cnc2ccccc12
InChIInChI=1S/C34H19F9N4OS/c35-31(36,33(39,40)41)32(37,38)34(42,43)49-48-27-24-13-7-8-14-26(24)44-19-25(27)20-15-17-23(18-16-20)30-46-28(21-9-3-1-4-10-21)45-29(47-30)22-11-5-2-6-12-22/h1-19H
InChIKeyYRIRGLXONIFKTL-UHFFFAOYSA-N
XLogP10.54
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.60
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline with MolForge

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Related Compounds

4-[5-Quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
CID 5011341
Trifluoromethanesulfonic acid 6-propyl-2-quinolin-3-yl-pyrimidin-4-yl ester
CID 86592166
7-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol
CID 142621844
[6-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142621935
[1-[8-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite
CID 142621979
2-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline
CID 142622021
[5-[3-(4,6-Diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142622033
[5-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142622058
2-[5-Phenyl-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]phenol
CID 177752313
2-Phenyl-4-[2-pyridin-2-yl-6-(trifluoromethyl)phenoxy]quinazoline
CID 13001026
7-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline
CID 142621845
4-[4-(3-Hydroxyquinolin-4-yl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]quinolin-3-ol
CID 135611728

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
The IUPAC name of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline (CID 142621904) is 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline.
What is the SMILES notation for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
The canonical SMILES for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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)SOc1c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cnc2ccccc12.
What is the InChIKey of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
The InChIKey is YRIRGLXONIFKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19F9N4OS/c35-31(36,33(39,40)41)32(37,38)34(42,43)49-48-27-24-13-7-8-14-26(24)44-19-25(27)20-15-17-23(18-16-20)30-46-28(21-9-3-1-4-10-21)45-29(47-30)22-11-5-2-6-12-22/h1-19H.
What are the key properties of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline has a molecular weight of 702.60 g/mol, XLogP of 10.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline is sourced from PubChem (CID 142621904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).