[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

C34H19F9N4O3S — CID 142621935

IUPAC[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
SMILESO=S(=O)(Oc1ccnc2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H19F9N4O3S/c35-31(36,33(39,40)41)32(37,38)34(42,43)51(48,49)50-27-17-18-44-26-16-15-24(19-25(26)27)20-11-13-23(14-12-20)30-46-28(21-7-3-1-4-8-21)45-29(47-30)22-9-5-2-6-10-22/h1-19H
InChIKeyLEDVCCWGIKGULT-UHFFFAOYSA-N
MW734.60 g/mol
LogP9.22
Rot. Bonds9

About [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

[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 (PubChem CID 142621935) has the molecular formula C34H19F9N4O3S and a molecular weight of 734.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142621935
Molecular FormulaC34H19F9N4O3S
Molecular Weight734.60 g/mol
Exact Mass734.10
IUPAC Name[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
SMILESO=S(=O)(Oc1ccnc2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H19F9N4O3S/c35-31(36,33(39,40)41)32(37,38)34(42,43)51(48,49)50-27-17-18-44-26-16-15-24(19-25(26)27)20-11-13-23(14-12-20)30-46-28(21-7-3-1-4-8-21)45-29(47-30)22-9-5-2-6-10-22/h1-19H
InChIKeyLEDVCCWGIKGULT-UHFFFAOYSA-N
XLogP9.22
TPSA94.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.60
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate
CID 22031760
Trifluoromethanesulfonic acid 6-propyl-2-quinolin-3-yl-pyrimidin-4-yl ester
CID 86592166
Trifluoromethanesulfonic acid 2-fluoro-5-(7-trifluoromethyl[1,8]naphthyridin-4-yl)phenyl ester
CID 86594178
[6-[1-[Cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate
CID 87586183
[2,4-Difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate
CID 118115416
(1-Quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142487985
[3-[2-(4-Cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
CID 142521167
7-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol
CID 142621844
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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(Oc1ccnc2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is LEDVCCWGIKGULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19F9N4O3S/c35-31(36,33(39,40)41)32(37,38)34(42,43)51(48,49)50-27-17-18-44-26-16-15-24(19-25(26)27)20-11-13-23(14-12-20)30-46-28(21-7-3-1-4-8-21)45-29(47-30)22-9-5-2-6-10-22/h1-19H.
What are the key properties of [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?
[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 has a molecular weight of 734.60 g/mol, XLogP of 9.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 142621935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).