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

C35H21F8N3OS — CID 142621845

IUPAC7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline
SMILESFC(SOc1ccnc2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc12)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H21F8N3OS/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/h1-20,32H
InChIKeyUPBRYTUOCVGDKY-UHFFFAOYSA-N
MW683.62 g/mol
LogP10.85
Rot. Bonds9

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

7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline (PubChem CID 142621845) has the molecular formula C35H21F8N3OS and a molecular weight of 683.62 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.

Molecular Properties

Compound Name7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline
PubChem CID142621845
Molecular FormulaC35H21F8N3OS
Molecular Weight683.62 g/mol
Exact Mass683.13
IUPAC Name7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline
SMILESFC(SOc1ccnc2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc12)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H21F8N3OS/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/h1-20,32H
InChIKeyUPBRYTUOCVGDKY-UHFFFAOYSA-N
XLogP10.85
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.62
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 with MolForge

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Related Compounds

4-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 16748085
4-[5-Quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
CID 5011341
7-[6-[4-(Trifluoromethyl)phenoxy]pyrimidin-4-yl]quinoline
CID 11646332
4-(4-tert-Butyl-phenoxy)-7-(3-trifluoromethyl-pyridin-2-yl)-quinazoline
CID 60023394
3-[[7-(4-Fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]phenol
CID 71181200
7-(4-fluorophenyl)-2-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine
CID 71274263
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
7-[3-(difluoromethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658271
7-[4-(difluoromethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658279
N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 122494235
2-[6-Fluoro-4-(1-pyridin-2-ylpentan-3-yl)quinazolin-2-yl]phenol
CID 136104903

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?
The IUPAC name of 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline (CID 142621845) is 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline.
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?
The canonical SMILES for 7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline is 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?
The InChIKey is UPBRYTUOCVGDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21F8N3OS/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/h1-20,32H.
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?
7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(1,2,2,3,3,4,4,4-octafluorobutylsulfanyloxy)quinoline has a molecular weight of 683.62 g/mol, XLogP of 10.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 142621845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).