7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol

C36H25F8N3O2S — CID 142621844

IUPAC7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol
SMILESCO.FC(SOc1ccnc2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc12)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H21F8N3OS.CH4O/c36-32(33(37,38)34(39,40)35(41,42)43)48-47-30-17-18-44-29-19-25(15-16-26(29)30)21-11-13-24(14-12-21)31-45-27(22-7-3-1-4-8-22)20-28(46-31)23-9-5-2-6-10-23;1-2/h1-20,32H;2H,1H3
InChIKeyDNYRJQAIWAFYFV-UHFFFAOYSA-N
MW715.67 g/mol
LogP10.46
Rot. Bonds9

About 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol

7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol (PubChem CID 142621844) has the molecular formula C36H25F8N3O2S and a molecular weight of 715.67 g/mol. Its IUPAC name is 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol.

Molecular Properties

Compound Name7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol
PubChem CID142621844
Molecular FormulaC36H25F8N3O2S
Molecular Weight715.67 g/mol
Exact Mass715.15
IUPAC Name7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol
SMILESCO.FC(SOc1ccnc2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc12)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H21F8N3OS.CH4O/c36-32(33(37,38)34(39,40)35(41,42)43)48-47-30-17-18-44-29-19-25(15-16-26(29)30)21-11-13-24(14-12-21)31-45-27(22-7-3-1-4-8-22)20-28(46-31)23-9-5-2-6-10-23;1-2/h1-20,32H;2H,1H3
InChIKeyDNYRJQAIWAFYFV-UHFFFAOYSA-N
XLogP10.46
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.67
LogP ≤ 510.46
H-Bond Donors ≤ 51
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 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol with MolForge

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Related Compounds

4-[5-Quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
CID 5011341
3-[[7-(4-Fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]phenol
CID 71181200
Trifluoromethanesulfonic acid 6-propyl-2-quinolin-3-yl-pyrimidin-4-yl ester
CID 86592166
3-Fluoro-5-[4-(methylamino)-2-pyridin-3-ylquinazolin-7-yl]phenol
CID 117657678
2-[6-Fluoro-4-(1-pyridin-2-ylpentan-3-yl)quinazolin-2-yl]phenol
CID 136104903
2-[6-Fluoro-4-[methyl(quinolin-5-ylmethyl)amino]quinazolin-2-yl]phenol
CID 136105232
2-[7-Cyclopropyl-5-(4-methylpiperidin-1-yl)quinazolin-2-yl]-3-fluorophenol
CID 136365175
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
[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
4-[7-[3-(Trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]phenol
CID 174467134

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol?
The IUPAC name of 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol (CID 142621844) is 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol.
What is the SMILES notation for 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol?
The canonical SMILES for 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol is CO.FC(SOc1ccnc2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc12)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol?
The InChIKey is DNYRJQAIWAFYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21F8N3OS.CH4O/c36-32(33(37,38)34(39,40)35(41,42)43)48-47-30-17-18-44-29-19-25(15-16-26(29)30)21-11-13-24(14-12-21)31-45-27(22-7-3-1-4-8-22)20-28(46-31)23-9-5-2-6-10-23;1-2/h1-20,32H;2H,1H3.
What are the key properties of 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol?
7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol has a molecular weight of 715.67 g/mol, XLogP of 10.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline;methanol is sourced from PubChem (CID 142621844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).