3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline

C44H39F3N4 — CID 129038046

IUPAC3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline
SMILESCc1ccc2nc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccc(C(C)(C)C)cc4)c3)c(-c3ccc(C(C)(C)C)cc3)nc2c1
InChIInChI=1S/C44H39F3N4/c1-26-11-21-34-36(23-26)50-38(27-12-16-31(17-13-27)42(2,3)4)40(48-34)29-9-8-10-30(24-29)41-39(28-14-18-32(19-15-28)43(5,6)7)51-37-25-33(44(45,46)47)20-22-35(37)49-41/h8-25H,1-7H3
InChIKeyFCRUAKMVHWTKOR-UHFFFAOYSA-N
MW680.82 g/mol
LogP12.16
Rot. Bonds4

About 3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline

3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline (PubChem CID 129038046) has the molecular formula C44H39F3N4 and a molecular weight of 680.82 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline
PubChem CID129038046
Molecular FormulaC44H39F3N4
Molecular Weight680.82 g/mol
Exact Mass680.31
IUPAC Name3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline
SMILESCc1ccc2nc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccc(C(C)(C)C)cc4)c3)c(-c3ccc(C(C)(C)C)cc3)nc2c1
InChIInChI=1S/C44H39F3N4/c1-26-11-21-34-36(23-26)50-38(27-12-16-31(17-13-27)42(2,3)4)40(48-34)29-9-8-10-30(24-29)41-39(28-14-18-32(19-15-28)43(5,6)7)51-37-25-33(44(45,46)47)20-22-35(37)49-41/h8-25H,1-7H3
InChIKeyFCRUAKMVHWTKOR-UHFFFAOYSA-N
XLogP12.16
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline?
The IUPAC name of 3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline (CID 129038046) is 3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline is Cc1ccc2nc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5nc4-c4ccc(C(C)(C)C)cc4)c3)c(-c3ccc(C(C)(C)C)cc3)nc2c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline?
The InChIKey is FCRUAKMVHWTKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F3N4/c1-26-11-21-34-36(23-26)50-38(27-12-16-31(17-13-27)42(2,3)4)40(48-34)29-9-8-10-30(24-29)41-39(28-14-18-32(19-15-28)43(5,6)7)51-37-25-33(44(45,46)47)20-22-35(37)49-41/h8-25H,1-7H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline?
3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline has a molecular weight of 680.82 g/mol, XLogP of 12.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-[3-[3-(4-tert-butylphenyl)-6-methylquinoxalin-2-yl]phenyl]-6-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 129038046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).