2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine

C28H15F13N2 — CID 176747453

IUPAC2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(-c2ccccc2)c(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H15F13N2/c29-23(30,24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41)22-21(18-14-8-3-9-15-18)42-19(16-10-4-1-5-11-16)20(43-22)17-12-6-2-7-13-17/h1-15H
InChIKeySMWRFTMDNOOGIE-UHFFFAOYSA-N
MW626.42 g/mol
LogP9.67
Rot. Bonds8

About 2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine

2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine (PubChem CID 176747453) has the molecular formula C28H15F13N2 and a molecular weight of 626.42 g/mol. Its IUPAC name is 2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine.

Molecular Properties

Compound Name2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine
PubChem CID176747453
Molecular FormulaC28H15F13N2
Molecular Weight626.42 g/mol
Exact Mass626.10
IUPAC Name2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(-c2ccccc2)c(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H15F13N2/c29-23(30,24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41)22-21(18-14-8-3-9-15-18)42-19(16-10-4-1-5-11-16)20(43-22)17-12-6-2-7-13-17/h1-15H
InChIKeySMWRFTMDNOOGIE-UHFFFAOYSA-N
XLogP9.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.42
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine?
The IUPAC name of 2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine (CID 176747453) is 2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine.
What is the SMILES notation for 2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine?
The canonical SMILES for 2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(-c2ccccc2)c(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine?
The InChIKey is SMWRFTMDNOOGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F13N2/c29-23(30,24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41)22-21(18-14-8-3-9-15-18)42-19(16-10-4-1-5-11-16)20(43-22)17-12-6-2-7-13-17/h1-15H.
What are the key properties of 2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine?
2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine has a molecular weight of 626.42 g/mol, XLogP of 9.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triphenyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazine is sourced from PubChem (CID 176747453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).