2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine

C28H12F26N4O2 — CID 176747311

IUPAC2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccc(-c3ccccn3)cc2)n1
InChIInChI=1S/C28H12F26N4O2/c29-17(30,19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)9-59-15-56-14(12-6-4-11(5-7-12)13-3-1-2-8-55-13)57-16(58-15)60-10-18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h1-8H,9-10H2
InChIKeyINKARHDFDZXDRU-UHFFFAOYSA-N
MW930.38 g/mol
LogP10.84
Rot. Bonds16

About 2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine

2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine (PubChem CID 176747311) has the molecular formula C28H12F26N4O2 and a molecular weight of 930.38 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine
PubChem CID176747311
Molecular FormulaC28H12F26N4O2
Molecular Weight930.38 g/mol
Exact Mass930.05
IUPAC Name2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccc(-c3ccccn3)cc2)n1
InChIInChI=1S/C28H12F26N4O2/c29-17(30,19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)9-59-15-56-14(12-6-4-11(5-7-12)13-3-1-2-8-55-13)57-16(58-15)60-10-18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h1-8H,9-10H2
InChIKeyINKARHDFDZXDRU-UHFFFAOYSA-N
XLogP10.84
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.38
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine
CID 176747244
2-(3,5-dipyridin-2-ylphenyl)-4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 118582359
2-(4-pyridin-2-ylphenyl)-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine
CID 122427629
2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 134166118
2,4-bis(3-pyridin-2-ylphenyl)-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 122426506
2-pyridin-2-yl-4-pyridin-4-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 144765683
2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine
CID 101367271
2,4-diphenyl-6-pyridin-2-ylpyrimidine
CID 126746872
2,4-diphenyl-6-[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine
CID 59510699
4,6-diphenyl-2-[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 122549117
2-pyridin-2-yl-4-(4-pyridin-2-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 144765773
2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyridine
CID 170286441

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine?
The IUPAC name of 2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine (CID 176747311) is 2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine.
What is the SMILES notation for 2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine?
The canonical SMILES for 2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccc(-c3ccccn3)cc2)n1.
What is the InChIKey of 2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine?
The InChIKey is INKARHDFDZXDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F26N4O2/c29-17(30,19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)9-59-15-56-14(12-6-4-11(5-7-12)13-3-1-2-8-55-13)57-16(58-15)60-10-18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h1-8H,9-10H2.
What are the key properties of 2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine?
2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine has a molecular weight of 930.38 g/mol, XLogP of 10.84, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylphenyl)-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-1,3,5-triazine is sourced from PubChem (CID 176747311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).