3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline

C42H27F3N4 — CID 58274135

IUPAC3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline
SMILESCc1ccc(-c2nc3cc(-c4ccc5nc(-c6ccccc6)c(-c6ccc(C(F)(F)F)cc6)nc5c4)ccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C42H27F3N4/c1-26-12-14-29(15-13-26)40-38(27-8-4-2-5-9-27)46-34-22-18-31(24-36(34)48-40)32-19-23-35-37(25-32)49-41(39(47-35)28-10-6-3-7-11-28)30-16-20-33(21-17-30)42(43,44)45/h2-25H,1H3
InChIKeyPJMYBEYPABYKJV-UHFFFAOYSA-N
MW644.70 g/mol
LogP11.24
Rot. Bonds5

About 3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline

3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline (PubChem CID 58274135) has the molecular formula C42H27F3N4 and a molecular weight of 644.70 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline
PubChem CID58274135
Molecular FormulaC42H27F3N4
Molecular Weight644.70 g/mol
Exact Mass644.22
IUPAC Name3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline
SMILESCc1ccc(-c2nc3cc(-c4ccc5nc(-c6ccccc6)c(-c6ccc(C(F)(F)F)cc6)nc5c4)ccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C42H27F3N4/c1-26-12-14-29(15-13-26)40-38(27-8-4-2-5-9-27)46-34-22-18-31(24-36(34)48-40)32-19-23-35-37(25-32)49-41(39(47-35)28-10-6-3-7-11-28)30-16-20-33(21-17-30)42(43,44)45/h2-25H,1H3
InChIKeyPJMYBEYPABYKJV-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 3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline?
The IUPAC name of 3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline (CID 58274135) is 3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline.
What is the SMILES notation for 3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline?
The canonical SMILES for 3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline is Cc1ccc(-c2nc3cc(-c4ccc5nc(-c6ccccc6)c(-c6ccc(C(F)(F)F)cc6)nc5c4)ccc3nc2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline?
The InChIKey is PJMYBEYPABYKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27F3N4/c1-26-12-14-29(15-13-26)40-38(27-8-4-2-5-9-27)46-34-22-18-31(24-36(34)48-40)32-19-23-35-37(25-32)49-41(39(47-35)28-10-6-3-7-11-28)30-16-20-33(21-17-30)42(43,44)45/h2-25H,1H3.
What are the key properties of 3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline?
3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(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 3-(4-methylphenyl)-2-phenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline is sourced from PubChem (CID 58274135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).