1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene

C27H29F3 — CID 91806032

IUPAC1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H29F3/c1-25(2,3)22-11-7-18(8-12-22)20-15-21(17-24(16-20)27(28,29)30)19-9-13-23(14-10-19)26(4,5)6/h7-17H,1-6H3
InChIKeyXZONCNPBUCGZPU-UHFFFAOYSA-N
MW410.52 g/mol
LogP8.63
Rot. Bonds2

About 1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene

1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene (PubChem CID 91806032) has the molecular formula C27H29F3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene
PubChem CID91806032
Molecular FormulaC27H29F3
Molecular Weight410.52 g/mol
Exact Mass410.22
IUPAC Name1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H29F3/c1-25(2,3)22-11-7-18(8-12-22)20-15-21(17-24(16-20)27(28,29)30)19-9-13-23(14-10-19)26(4,5)6/h7-17H,1-6H3
InChIKeyXZONCNPBUCGZPU-UHFFFAOYSA-N
XLogP8.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalene
CID 169293746
5-[3,5-bis(trifluoromethyl)phenyl]-2-tert-butylpyridine
CID 20709477
5-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 101484200
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 90097413
2-tert-butyl-6-[3-tert-butyl-2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-[4-(trifluoromethyl)phenyl]phenol
CID 135063895
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate
CID 102301048

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene (CID 91806032) is 1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene?
The InChIKey is XZONCNPBUCGZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3/c1-25(2,3)22-11-7-18(8-12-22)20-15-21(17-24(16-20)27(28,29)30)19-9-13-23(14-10-19)26(4,5)6/h7-17H,1-6H3.
What are the key properties of 1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene?
1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene has a molecular weight of 410.52 g/mol, XLogP of 8.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 91806032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).