3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan

C38H34F6O — CID 50993914

IUPAC3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan
SMILESCC(C)(C)c1ccc(-c2c(-c3cccc(C(F)(F)F)c3)oc(-c3cccc(C(F)(F)F)c3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H34F6O/c1-35(2,3)27-17-13-23(14-18-27)31-32(24-15-19-28(20-16-24)36(4,5)6)34(26-10-8-12-30(22-26)38(42,43)44)45-33(31)25-9-7-11-29(21-25)37(39,40)41/h7-22H,1-6H3
InChIKeyKBKXWUXTGPSSNH-UHFFFAOYSA-N
MW620.68 g/mol
LogP12.58
Rot. Bonds4

About 3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan

3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan (PubChem CID 50993914) has the molecular formula C38H34F6O and a molecular weight of 620.68 g/mol. Its IUPAC name is 3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan.

Molecular Properties

Compound Name3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan
PubChem CID50993914
Molecular FormulaC38H34F6O
Molecular Weight620.68 g/mol
Exact Mass620.25
IUPAC Name3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan
SMILESCC(C)(C)c1ccc(-c2c(-c3cccc(C(F)(F)F)c3)oc(-c3cccc(C(F)(F)F)c3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H34F6O/c1-35(2,3)27-17-13-23(14-18-27)31-32(24-15-19-28(20-16-24)36(4,5)6)34(26-10-8-12-30(22-26)38(42,43)44)45-33(31)25-9-7-11-29(21-25)37(39,40)41/h7-22H,1-6H3
InChIKeyKBKXWUXTGPSSNH-UHFFFAOYSA-N
XLogP12.58
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 101484200
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 91806032
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-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
5-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-amine
CID 105485175
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
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-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
1-[4-(4-tert-butylphenyl)phenyl]-4-[4-[4-[4-[4-[4-[4-[4-tert-butyl-3-(trifluoromethyl)phenyl]phenyl]-2,3-diphenyl-5,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenyl]-2-(trifluoromethyl)phenoxy]phenyl]phenyl]-2,3,5,6-tetraphenylbenzene
CID 130271385
1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene
CID 134617383
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan?
The IUPAC name of 3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan (CID 50993914) is 3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan.
What is the SMILES notation for 3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan?
The canonical SMILES for 3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan is CC(C)(C)c1ccc(-c2c(-c3cccc(C(F)(F)F)c3)oc(-c3cccc(C(F)(F)F)c3)c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan?
The InChIKey is KBKXWUXTGPSSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F6O/c1-35(2,3)27-17-13-23(14-18-27)31-32(24-15-19-28(20-16-24)36(4,5)6)34(26-10-8-12-30(22-26)38(42,43)44)45-33(31)25-9-7-11-29(21-25)37(39,40)41/h7-22H,1-6H3.
What are the key properties of 3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan?
3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan has a molecular weight of 620.68 g/mol, XLogP of 12.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan is sourced from PubChem (CID 50993914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).