2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane)

C54H42F6N6 — CID 91315582

IUPAC2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane)
SMILESCC.CC(F)(F)F.CC(F)(F)F.c1ccc(-c2nc3ccccc3nc2-c2cc(-c3nc4ccccc4nc3-c3ccccc3)cc(-c3nc4ccccc4nc3-c3ccccc3)c2)cc1
InChIInChI=1S/C48H30N6.2C2H3F3.C2H6/c1-4-16-31(17-5-1)43-46(52-40-25-13-10-22-37(40)49-43)34-28-35(47-44(32-18-6-2-7-19-32)50-38-23-11-14-26-41(38)53-47)30-36(29-34)48-45(33-20-8-3-9-21-33)51-39-24-12-15-27-42(39)54-48;2*1-2(3,4)5;1-2/h1-30H;2*1H3;1-2H3
InChIKeyKWGGMIRNDQGVFV-UHFFFAOYSA-N
MW888.96 g/mol
LogP15.68
Rot. Bonds6

About 2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane)

2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 91315582) has the molecular formula C54H42F6N6 and a molecular weight of 888.96 g/mol. Its IUPAC name is 2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane).

Molecular Properties

Compound Name2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane)
PubChem CID91315582
Molecular FormulaC54H42F6N6
Molecular Weight888.96 g/mol
Exact Mass888.34
IUPAC Name2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane)
SMILESCC.CC(F)(F)F.CC(F)(F)F.c1ccc(-c2nc3ccccc3nc2-c2cc(-c3nc4ccccc4nc3-c3ccccc3)cc(-c3nc4ccccc4nc3-c3ccccc3)c2)cc1
InChIInChI=1S/C48H30N6.2C2H3F3.C2H6/c1-4-16-31(17-5-1)43-46(52-40-25-13-10-22-37(40)49-43)34-28-35(47-44(32-18-6-2-7-19-32)50-38-23-11-14-26-41(38)53-47)30-36(29-34)48-45(33-20-8-3-9-21-33)51-39-24-12-15-27-42(39)54-48;2*1-2(3,4)5;1-2/h1-30H;2*1H3;1-2H3
InChIKeyKWGGMIRNDQGVFV-UHFFFAOYSA-N
XLogP15.68
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.96
LogP ≤ 515.68
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-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane)?
The IUPAC name of 2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane) (CID 91315582) is 2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane).
What is the SMILES notation for 2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane)?
The canonical SMILES for 2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane) is CC.CC(F)(F)F.CC(F)(F)F.c1ccc(-c2nc3ccccc3nc2-c2cc(-c3nc4ccccc4nc3-c3ccccc3)cc(-c3nc4ccccc4nc3-c3ccccc3)c2)cc1.
What is the InChIKey of 2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane)?
The InChIKey is KWGGMIRNDQGVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6.2C2H3F3.C2H6/c1-4-16-31(17-5-1)43-46(52-40-25-13-10-22-37(40)49-43)34-28-35(47-44(32-18-6-2-7-19-32)50-38-23-11-14-26-41(38)53-47)30-36(29-34)48-45(33-20-8-3-9-21-33)51-39-24-12-15-27-42(39)54-48;2*1-2(3,4)5;1-2/h1-30H;2*1H3;1-2H3.
What are the key properties of 2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane)?
2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 888.96 g/mol, XLogP of 15.68, 6 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-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 91315582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).