2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline

C42H27F3N4 — CID 58274141

IUPAC2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline
SMILESCc1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5C(F)(F)F)nc4c3)cc2nc1-c1ccccc1
InChIInChI=1S/C42H27F3N4/c1-26-12-8-9-17-31(26)40-38(27-13-4-2-5-14-27)48-36-24-29(21-23-35(36)47-40)30-20-22-34-37(25-30)49-41(39(46-34)28-15-6-3-7-16-28)32-18-10-11-19-33(32)42(43,44)45/h2-25H,1H3
InChIKeyONTSFHKJSBXLCH-UHFFFAOYSA-N
MW644.70 g/mol
LogP11.24
Rot. Bonds5

About 2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline

2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline (PubChem CID 58274141) has the molecular formula C42H27F3N4 and a molecular weight of 644.70 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline.

Molecular Properties

Compound Name2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline
PubChem CID58274141
Molecular FormulaC42H27F3N4
Molecular Weight644.70 g/mol
Exact Mass644.22
IUPAC Name2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline
SMILESCc1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5C(F)(F)F)nc4c3)cc2nc1-c1ccccc1
InChIInChI=1S/C42H27F3N4/c1-26-12-8-9-17-31(26)40-38(27-13-4-2-5-14-27)48-36-24-29(21-23-35(36)47-40)30-20-22-34-37(25-30)49-41(39(46-34)28-15-6-3-7-16-28)32-18-10-11-19-33(32)42(43,44)45/h2-25H,1H3
InChIKeyONTSFHKJSBXLCH-UHFFFAOYSA-N
XLogP11.24
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline?
The IUPAC name of 2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline (CID 58274141) is 2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline.
What is the SMILES notation for 2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline?
The canonical SMILES for 2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline is Cc1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5C(F)(F)F)nc4c3)cc2nc1-c1ccccc1.
What is the InChIKey of 2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline?
The InChIKey is ONTSFHKJSBXLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27F3N4/c1-26-12-8-9-17-31(26)40-38(27-13-4-2-5-14-27)48-36-24-29(21-23-35(36)47-40)30-20-22-34-37(25-30)49-41(39(46-34)28-15-6-3-7-16-28)32-18-10-11-19-33(32)42(43,44)45/h2-25H,1H3.
What are the key properties of 2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline?
2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline has a molecular weight of 644.70 g/mol, XLogP of 11.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3-phenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline is sourced from PubChem (CID 58274141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).