2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline

C51H27F9N6 — CID 87070090

IUPAC2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)c(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C51H27F9N6/c52-49(53,54)32-17-21-37-40(25-32)64-43(28-10-4-1-5-11-28)46(61-37)31-16-20-35(47-44(29-12-6-2-7-13-29)65-41-26-33(50(55,56)57)18-22-38(41)62-47)36(24-31)48-45(30-14-8-3-9-15-30)66-42-27-34(51(58,59)60)19-23-39(42)63-48/h1-27H
InChIKeyHFPRNBCJBPLFDT-UHFFFAOYSA-N
MW894.80 g/mol
LogP14.57
Rot. Bonds6

About 2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline

2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline (PubChem CID 87070090) has the molecular formula C51H27F9N6 and a molecular weight of 894.80 g/mol. Its IUPAC name is 2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline
PubChem CID87070090
Molecular FormulaC51H27F9N6
Molecular Weight894.80 g/mol
Exact Mass894.22
IUPAC Name2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)c(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C51H27F9N6/c52-49(53,54)32-17-21-37-40(25-32)64-43(28-10-4-1-5-11-28)46(61-37)31-16-20-35(47-44(29-12-6-2-7-13-29)65-41-26-33(50(55,56)57)18-22-38(41)62-47)36(24-31)48-45(30-14-8-3-9-15-30)66-42-27-34(51(58,59)60)19-23-39(42)63-48/h1-27H
InChIKeyHFPRNBCJBPLFDT-UHFFFAOYSA-N
XLogP14.57
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.80
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline (CID 87070090) is 2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline is FC(F)(F)c1ccc2nc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)c(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)c3)c(-c3ccccc3)nc2c1.
What is the InChIKey of 2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline?
The InChIKey is HFPRNBCJBPLFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27F9N6/c52-49(53,54)32-17-21-37-40(25-32)64-43(28-10-4-1-5-11-28)46(61-37)31-16-20-35(47-44(29-12-6-2-7-13-29)65-41-26-33(50(55,56)57)18-22-38(41)62-47)36(24-31)48-45(30-14-8-3-9-15-30)66-42-27-34(51(58,59)60)19-23-39(42)63-48/h1-27H.
What are the key properties of 2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline?
2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline has a molecular weight of 894.80 g/mol, XLogP of 14.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 87070090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).