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

C34H19F9N4OS — CID 142622021

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOc1cccc2nc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12
InChIInChI=1S/C34H19F9N4OS/c35-31(36,33(39,40)41)32(37,38)34(42,43)49-48-27-16-8-15-26-24(27)17-18-25(44-26)22-13-7-14-23(19-22)30-46-28(20-9-3-1-4-10-20)45-29(47-30)21-11-5-2-6-12-21/h1-19H
InChIKeyAKTSJWHGUHRZTI-UHFFFAOYSA-N
MW702.60 g/mol
LogP10.54
Rot. Bonds9

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

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline (PubChem CID 142622021) has the molecular formula C34H19F9N4OS and a molecular weight of 702.60 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline
PubChem CID142622021
Molecular FormulaC34H19F9N4OS
Molecular Weight702.60 g/mol
Exact Mass702.11
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOc1cccc2nc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12
InChIInChI=1S/C34H19F9N4OS/c35-31(36,33(39,40)41)32(37,38)34(42,43)49-48-27-16-8-15-26-24(27)17-18-25(44-26)22-13-7-14-23(19-22)30-46-28(20-9-3-1-4-10-20)45-29(47-30)21-11-5-2-6-12-21/h1-19H
InChIKeyAKTSJWHGUHRZTI-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 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline with MolForge

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Related Compounds

[1-(2-Phenylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 403351
[9-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate
CID 90310257
[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate
CID 90336965
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
[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
[1-(2-Benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 11214079
[1-[2-[4-(Trifluoromethyl)phenyl]quinazolin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 101524323
[1-(2-Cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 102411343
Lithium 2-(2-phenylquinazolin-4-yl)phenolate
CID 122640023
[2-(2-Phenylquinazolin-4-yl)phenyl] hypoiodite
CID 126708284
2-[3-[4-Phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinolin-4-ol
CID 142621865

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
The IUPAC name of 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) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOc1cccc2nc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
The InChIKey is AKTSJWHGUHRZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19F9N4OS/c35-31(36,33(39,40)41)32(37,38)34(42,43)49-48-27-16-8-15-26-24(27)17-18-25(44-26)22-13-7-14-23(19-22)30-46-28(20-9-3-1-4-10-20)45-29(47-30)21-11-5-2-6-12-21/h1-19H.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(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 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyloxy)quinoline is sourced from PubChem (CID 142622021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).