[3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate

C63H71F3N2O3S — CID 171757259

IUPAC[3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(CCc3cc(CCc4ccc(-c5cc(C)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cn5)cc4)cc(OS(=O)(=O)C(F)(F)F)c3)cc2)ncc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C63H71F3N2O3S/c1-40-27-57(67-38-55(40)48-32-50(59(3,4)5)36-51(33-48)60(6,7)8)46-23-19-42(20-24-46)15-17-44-29-45(31-54(30-44)71-72(69,70)63(64,65)66)18-16-43-21-25-47(26-22-43)58-28-41(2)56(39-68-58)49-34-52(61(9,10)11)37-53(35-49)62(12,13)14/h19-39H,15-18H2,1-14H3
InChIKeyCXCTUGKSTJAKBB-UHFFFAOYSA-N
MW993.33 g/mol
LogP16.75
Rot. Bonds12

About [3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate

[3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 171757259) has the molecular formula C63H71F3N2O3S and a molecular weight of 993.33 g/mol. Its IUPAC name is [3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate
PubChem CID171757259
Molecular FormulaC63H71F3N2O3S
Molecular Weight993.33 g/mol
Exact Mass992.51
IUPAC Name[3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(CCc3cc(CCc4ccc(-c5cc(C)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cn5)cc4)cc(OS(=O)(=O)C(F)(F)F)c3)cc2)ncc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C63H71F3N2O3S/c1-40-27-57(67-38-55(40)48-32-50(59(3,4)5)36-51(33-48)60(6,7)8)46-23-19-42(20-24-46)15-17-44-29-45(31-54(30-44)71-72(69,70)63(64,65)66)18-16-43-21-25-47(26-22-43)58-28-41(2)56(39-68-58)49-34-52(61(9,10)11)37-53(35-49)62(12,13)14/h19-39H,15-18H2,1-14H3
InChIKeyCXCTUGKSTJAKBB-UHFFFAOYSA-N
XLogP16.75
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.33
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate (CID 171757259) is [3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate is Cc1cc(-c2ccc(CCc3cc(CCc4ccc(-c5cc(C)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cn5)cc4)cc(OS(=O)(=O)C(F)(F)F)c3)cc2)ncc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of [3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is CXCTUGKSTJAKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71F3N2O3S/c1-40-27-57(67-38-55(40)48-32-50(59(3,4)5)36-51(33-48)60(6,7)8)46-23-19-42(20-24-46)15-17-44-29-45(31-54(30-44)71-72(69,70)63(64,65)66)18-16-43-21-25-47(26-22-43)58-28-41(2)56(39-68-58)49-34-52(61(9,10)11)37-53(35-49)62(12,13)14/h19-39H,15-18H2,1-14H3.
What are the key properties of [3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate?
[3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 993.33 g/mol, XLogP of 16.75, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 171757259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).