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

C51H29F7N6 — CID 118672012

IUPAC2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline
SMILESFCc1ccc2nc(-c3cc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)cc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C51H29F7N6/c52-28-29-16-19-38-41(22-29)62-44(30-10-4-1-5-11-30)47(59-38)33-23-34(48-45(31-12-6-2-7-13-31)63-42-26-36(50(53,54)55)17-20-39(42)60-48)25-35(24-33)49-46(32-14-8-3-9-15-32)64-43-27-37(51(56,57)58)18-21-40(43)61-49/h1-27H,28H2
InChIKeyDUKKEJSBWANJJK-UHFFFAOYSA-N
MW858.82 g/mol
LogP14.03
Rot. Bonds7

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

2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline (PubChem CID 118672012) has the molecular formula C51H29F7N6 and a molecular weight of 858.82 g/mol. Its IUPAC name is 2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline.

Molecular Properties

Compound Name2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline
PubChem CID118672012
Molecular FormulaC51H29F7N6
Molecular Weight858.82 g/mol
Exact Mass858.23
IUPAC Name2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline
SMILESFCc1ccc2nc(-c3cc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)cc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C51H29F7N6/c52-28-29-16-19-38-41(22-29)62-44(30-10-4-1-5-11-30)47(59-38)33-23-34(48-45(31-12-6-2-7-13-31)63-42-26-36(50(53,54)55)17-20-39(42)60-48)25-35(24-33)49-46(32-14-8-3-9-15-32)64-43-27-37(51(56,57)58)18-21-40(43)61-49/h1-27H,28H2
InChIKeyDUKKEJSBWANJJK-UHFFFAOYSA-N
XLogP14.03
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.82
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline?
The IUPAC name of 2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline (CID 118672012) is 2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline.
What is the SMILES notation for 2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline?
The canonical SMILES for 2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline is FCc1ccc2nc(-c3cc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)cc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccccc4)c3)c(-c3ccccc3)nc2c1.
What is the InChIKey of 2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline?
The InChIKey is DUKKEJSBWANJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29F7N6/c52-28-29-16-19-38-41(22-29)62-44(30-10-4-1-5-11-30)47(59-38)33-23-34(48-45(31-12-6-2-7-13-31)63-42-26-36(50(53,54)55)17-20-39(42)60-48)25-35(24-33)49-46(32-14-8-3-9-15-32)64-43-27-37(51(56,57)58)18-21-40(43)61-49/h1-27H,28H2.
What are the key properties of 2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline?
2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline has a molecular weight of 858.82 g/mol, XLogP of 14.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline is sourced from PubChem (CID 118672012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).