1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene

C52H47F3O — CID 86341894

IUPAC1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCOc1ccc(-c2c(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3cc(C)cc(C)c3)c(-c3cc(C)cc(C)c3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C52H47F3O/c1-32-26-33(2)29-40(28-32)49-47(38-16-22-43(23-17-38)52(53,54)55)45(36-12-10-9-11-13-36)46(39-18-24-44(56-8)25-19-39)48(37-14-20-42(21-15-37)51(5,6)7)50(49)41-30-34(3)27-35(4)31-41/h9-31H,1-8H3
InChIKeyVBJRRDBYNHIIHN-UHFFFAOYSA-N
MW744.94 g/mol
LogP15.25
Rot. Bonds7

About 1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene

1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 86341894) has the molecular formula C52H47F3O and a molecular weight of 744.94 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID86341894
Molecular FormulaC52H47F3O
Molecular Weight744.94 g/mol
Exact Mass744.36
IUPAC Name1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCOc1ccc(-c2c(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3cc(C)cc(C)c3)c(-c3cc(C)cc(C)c3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C52H47F3O/c1-32-26-33(2)29-40(28-32)49-47(38-16-22-43(23-17-38)52(53,54)55)45(36-12-10-9-11-13-36)46(39-18-24-44(56-8)25-19-39)48(37-14-20-42(21-15-37)51(5,6)7)50(49)41-30-34(3)27-35(4)31-41/h9-31H,1-8H3
InChIKeyVBJRRDBYNHIIHN-UHFFFAOYSA-N
XLogP15.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

((3-(sec-Butyl)-4-(decyloxy)phenyl)methanetriyl)tribenzene
CID 129318102
4,4'''-Bis((2-butyloctyl)oxy)-1,1':4',1'':4'',1'''-quaterphenyl
CID 86734
Cpgu 3OT
CID 20736014
4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-2',3,5-trifluoro-4''-propyl-1,1':4',1''-terphenyl
CID 59856380
Isoplagiochin D Tetramethyl Ether
CID 11225392
9,10-Di-p-anisylanthracene
CID 374567
2-(4-Methoxystyryl)naphthalene
CID 1224130
4''-Butyl-4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-1,1':4',1''-terphenyl
CID 58051774
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl
CID 59582833
6,6'-Dimethoxy-2,2'-binaphthalenyl
CID 349174
1-Methoxypyrene
CID 160236
1-[1,1-Bis(4-methoxyphenyl)ethyl]-4-[1-(4-methoxyphenyl)-1-methyl-ethyl]benzene
CID 23379898

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene (CID 86341894) is 1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene is COc1ccc(-c2c(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3cc(C)cc(C)c3)c(-c3cc(C)cc(C)c3)c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is VBJRRDBYNHIIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47F3O/c1-32-26-33(2)29-40(28-32)49-47(38-16-22-43(23-17-38)52(53,54)55)45(36-12-10-9-11-13-36)46(39-18-24-44(56-8)25-19-39)48(37-14-20-42(21-15-37)51(5,6)7)50(49)41-30-34(3)27-35(4)31-41/h9-31H,1-8H3.
What are the key properties of 1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene?
1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 744.94 g/mol, XLogP of 15.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2,3-bis(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 86341894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).