2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene

C53H57F3 — CID 176828165

IUPAC2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccccc1-c1cc(-c2ccccc2C(C)(C)C)cc(-c2c(-c3ccccc3C(C)(C)C)cc(C(F)(F)F)cc2-c2ccccc2C(C)(C)C)c1
InChIInChI=1S/C53H57F3/c1-49(2,3)44-25-17-13-21-38(44)34-29-35(39-22-14-18-26-45(39)50(4,5)6)31-36(30-34)48-42(40-23-15-19-27-46(40)51(7,8)9)32-37(53(54,55)56)33-43(48)41-24-16-20-28-47(41)52(10,11)12/h13-33H,1-12H3
InChIKeyYOMLOJLOZIZGFP-UHFFFAOYSA-N
MW751.03 g/mol
LogP16.23
Rot. Bonds5

About 2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene

2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene (PubChem CID 176828165) has the molecular formula C53H57F3 and a molecular weight of 751.03 g/mol. Its IUPAC name is 2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene
PubChem CID176828165
Molecular FormulaC53H57F3
Molecular Weight751.03 g/mol
Exact Mass750.44
IUPAC Name2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccccc1-c1cc(-c2ccccc2C(C)(C)C)cc(-c2c(-c3ccccc3C(C)(C)C)cc(C(F)(F)F)cc2-c2ccccc2C(C)(C)C)c1
InChIInChI=1S/C53H57F3/c1-49(2,3)44-25-17-13-21-38(44)34-29-35(39-22-14-18-26-45(39)50(4,5)6)31-36(30-34)48-42(40-23-15-19-27-46(40)51(7,8)9)32-37(53(54,55)56)33-43(48)41-24-16-20-28-47(41)52(10,11)12/h13-33H,1-12H3
InChIKeyYOMLOJLOZIZGFP-UHFFFAOYSA-N
XLogP16.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.03
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-(trifluoromethyl)-1,3-bis[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]phenyl]benzene
CID 176828118
1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane
CID 176828087
1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene
CID 176589189
3-[4-tert-butyl-2,6-bis(2-tert-butylphenyl)phenyl]pyridine
CID 176828009
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
1-tert-butyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 141150554
1-tert-butyl-2-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene
CID 141427914
2-[4-(2-tert-butylphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 175090687
1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 176828076
1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene
CID 176589329
1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
CID 176828115
9-[2-(2-tert-butylphenyl)phenyl]-3,6-bis[3-[2-methyl-5-(trifluoromethyl)phenyl]-5-[5-methyl-2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 170283752

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene?
The IUPAC name of 2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene (CID 176828165) is 2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene is CC(C)(C)c1ccccc1-c1cc(-c2ccccc2C(C)(C)C)cc(-c2c(-c3ccccc3C(C)(C)C)cc(C(F)(F)F)cc2-c2ccccc2C(C)(C)C)c1.
What is the InChIKey of 2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene?
The InChIKey is YOMLOJLOZIZGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57F3/c1-49(2,3)44-25-17-13-21-38(44)34-29-35(39-22-14-18-26-45(39)50(4,5)6)31-36(30-34)48-42(40-23-15-19-27-46(40)51(7,8)9)32-37(53(54,55)56)33-43(48)41-24-16-20-28-47(41)52(10,11)12/h13-33H,1-12H3.
What are the key properties of 2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene?
2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene has a molecular weight of 751.03 g/mol, XLogP of 16.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 176828165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).