[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate

C41H34F3NO3S — CID 58151668

IUPAC[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(-c3cc(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C41H34F3NO3S/c1-27-5-7-28(8-6-27)29-9-13-33(14-10-29)38-25-35(32-19-23-37(24-20-32)48-49(46,47)41(42,43)44)26-39(45-38)34-15-11-30(12-16-34)31-17-21-36(22-18-31)40(2,3)4/h5-26H,1-4H3
InChIKeyVQJNNZVOXUFWQM-UHFFFAOYSA-N
MW677.79 g/mol
LogP11.25
Rot. Bonds7

About [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate

[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate (PubChem CID 58151668) has the molecular formula C41H34F3NO3S and a molecular weight of 677.79 g/mol. Its IUPAC name is [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate
PubChem CID58151668
Molecular FormulaC41H34F3NO3S
Molecular Weight677.79 g/mol
Exact Mass677.22
IUPAC Name[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(-c3cc(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C41H34F3NO3S/c1-27-5-7-28(8-6-27)29-9-13-33(14-10-29)38-25-35(32-19-23-37(24-20-32)48-49(46,47)41(42,43)44)26-39(45-38)34-15-11-30(12-16-34)31-17-21-36(22-18-31)40(2,3)4/h5-26H,1-4H3
InChIKeyVQJNNZVOXUFWQM-UHFFFAOYSA-N
XLogP11.25
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.79
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 162442478
2-(4-tert-butylphenyl)-4,6-bis(4-methylphenyl)pyrimidine
CID 58261754
3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54097224
2-(4-methylphenyl)-4-phenyl-6-(4-phenylphenyl)pyridine
CID 12582139
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
(4-methylphenyl) trifluoromethanesulfonate;thiolane
CID 162622940
4-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54333176
[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate
CID 118028304
2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 101487578
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
CID 101386721
2,6-bis(4-tert-butylphenyl)-4-(4-ethenylphenyl)pyridine
CID 58151679

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate (CID 58151668) is [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate is Cc1ccc(-c2ccc(-c3cc(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
The InChIKey is VQJNNZVOXUFWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F3NO3S/c1-27-5-7-28(8-6-27)29-9-13-33(14-10-29)38-25-35(32-19-23-37(24-20-32)48-49(46,47)41(42,43)44)26-39(45-38)34-15-11-30(12-16-34)31-17-21-36(22-18-31)40(2,3)4/h5-26H,1-4H3.
What are the key properties of [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate has a molecular weight of 677.79 g/mol, XLogP of 11.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58151668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).