[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate

C55H46F3N3O4S — CID 142521222

IUPAC[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(OS(=O)(=O)C(F)(F)F)cc(-c5c(C)c(C)c(C)c(C)c5-c5ccc(-c6cc(C(C)(C)C)ccn6)cc5)c4)cn3)cccc12
InChIInChI=1S/C55H46F3N3O4S/c1-31-16-22-46-45-14-11-15-47(52(45)64-53(46)61-31)48-23-21-38(30-60-48)43-12-9-10-13-44(43)39-26-40(28-42(27-39)65-66(62,63)55(56,57)58)51-35(5)33(3)32(2)34(4)50(51)37-19-17-36(18-20-37)49-29-41(24-25-59-49)54(6,7)8/h9-30H,1-8H3
InChIKeyFUSGVDZQLBOQNZ-UHFFFAOYSA-N
MW902.05 g/mol
LogP14.84
Rot. Bonds8

About [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate

[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 142521222) has the molecular formula C55H46F3N3O4S and a molecular weight of 902.05 g/mol. Its IUPAC name is [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
PubChem CID142521222
Molecular FormulaC55H46F3N3O4S
Molecular Weight902.05 g/mol
Exact Mass901.32
IUPAC Name[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(OS(=O)(=O)C(F)(F)F)cc(-c5c(C)c(C)c(C)c(C)c5-c5ccc(-c6cc(C(C)(C)C)ccn6)cc5)c4)cn3)cccc12
InChIInChI=1S/C55H46F3N3O4S/c1-31-16-22-46-45-14-11-15-47(52(45)64-53(46)61-31)48-23-21-38(30-60-48)43-12-9-10-13-44(43)39-26-40(28-42(27-39)65-66(62,63)55(56,57)58)51-35(5)33(3)32(2)34(4)50(51)37-19-17-36(18-20-37)49-29-41(24-25-59-49)54(6,7)8/h9-30H,1-8H3
InChIKeyFUSGVDZQLBOQNZ-UHFFFAOYSA-N
XLogP14.84
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.05
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate (CID 142521222) is [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate is Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(OS(=O)(=O)C(F)(F)F)cc(-c5c(C)c(C)c(C)c(C)c5-c5ccc(-c6cc(C(C)(C)C)ccn6)cc5)c4)cn3)cccc12.
What is the InChIKey of [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is FUSGVDZQLBOQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46F3N3O4S/c1-31-16-22-46-45-14-11-15-47(52(45)64-53(46)61-31)48-23-21-38(30-60-48)43-12-9-10-13-44(43)39-26-40(28-42(27-39)65-66(62,63)55(56,57)58)51-35(5)33(3)32(2)34(4)50(51)37-19-17-36(18-20-37)49-29-41(24-25-59-49)54(6,7)8/h9-30H,1-8H3.
What are the key properties of [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 902.05 g/mol, XLogP of 14.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142521222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).