2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline

C63H51F9N6 — CID 87214697

IUPAC2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline
SMILESCC(C)(C)c1ccc(-c2nc3cc(C(F)(F)F)ccc3nc2-c2cc(-c3nc4ccc(C(F)(F)F)cc4nc3-c3ccc(C(C)(C)C)cc3)cc(-c3nc4ccc(C(F)(F)F)cc4nc3-c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C63H51F9N6/c1-58(2,3)40-16-10-34(11-17-40)52-55(73-46-25-22-43(61(64,65)66)31-49(46)76-52)37-28-38(56-53(35-12-18-41(19-13-35)59(4,5)6)77-50-32-44(62(67,68)69)23-26-47(50)74-56)30-39(29-37)57-54(36-14-20-42(21-15-36)60(7,8)9)78-51-33-45(63(70,71)72)24-27-48(51)75-57/h10-33H,1-9H3
InChIKeyBZAVOBATHPAUAF-UHFFFAOYSA-N
MW1063.12 g/mol
LogP18.47
Rot. Bonds6

About 2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline

2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline (PubChem CID 87214697) has the molecular formula C63H51F9N6 and a molecular weight of 1063.12 g/mol. Its IUPAC name is 2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline
PubChem CID87214697
Molecular FormulaC63H51F9N6
Molecular Weight1063.12 g/mol
Exact Mass1062.40
IUPAC Name2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline
SMILESCC(C)(C)c1ccc(-c2nc3cc(C(F)(F)F)ccc3nc2-c2cc(-c3nc4ccc(C(F)(F)F)cc4nc3-c3ccc(C(C)(C)C)cc3)cc(-c3nc4ccc(C(F)(F)F)cc4nc3-c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C63H51F9N6/c1-58(2,3)40-16-10-34(11-17-40)52-55(73-46-25-22-43(61(64,65)66)31-49(46)76-52)37-28-38(56-53(35-12-18-41(19-13-35)59(4,5)6)77-50-32-44(62(67,68)69)23-26-47(50)74-56)30-39(29-37)57-54(36-14-20-42(21-15-36)60(7,8)9)78-51-33-45(63(70,71)72)24-27-48(51)75-57/h10-33H,1-9H3
InChIKeyBZAVOBATHPAUAF-UHFFFAOYSA-N
XLogP18.47
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.12
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline (CID 87214697) is 2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline is CC(C)(C)c1ccc(-c2nc3cc(C(F)(F)F)ccc3nc2-c2cc(-c3nc4ccc(C(F)(F)F)cc4nc3-c3ccc(C(C)(C)C)cc3)cc(-c3nc4ccc(C(F)(F)F)cc4nc3-c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline?
The InChIKey is BZAVOBATHPAUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51F9N6/c1-58(2,3)40-16-10-34(11-17-40)52-55(73-46-25-22-43(61(64,65)66)31-49(46)76-52)37-28-38(56-53(35-12-18-41(19-13-35)59(4,5)6)77-50-32-44(62(67,68)69)23-26-47(50)74-56)30-39(29-37)57-54(36-14-20-42(21-15-36)60(7,8)9)78-51-33-45(63(70,71)72)24-27-48(51)75-57/h10-33H,1-9H3.
What are the key properties of 2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline?
2-[3,5-bis[3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline has a molecular weight of 1063.12 g/mol, XLogP of 18.47, 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-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-3-(4-tert-butylphenyl)-6-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 87214697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).