[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate

C53H49F3N2O3S — CID 142521140

IUPAC[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc3c(c2)C(C)(C)CC3(C)C)ncc1-c1ccccc1-c1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c1
InChIInChI=1S/C53H49F3N2O3S/c1-33-25-48(36-21-22-46-47(29-36)52(7,8)32-51(46,5)6)58-31-45(33)44-16-12-11-15-43(44)38-26-37(27-40(28-38)61-62(59,60)53(54,55)56)42-14-10-9-13-41(42)34-17-19-35(20-18-34)49-30-39(23-24-57-49)50(2,3)4/h9-31H,32H2,1-8H3
InChIKeyMRJRWMGICAFBMI-UHFFFAOYSA-N
MW851.05 g/mol
LogP14.27
Rot. Bonds8

About [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate

[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 142521140) has the molecular formula C53H49F3N2O3S and a molecular weight of 851.05 g/mol. Its IUPAC name is [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
PubChem CID142521140
Molecular FormulaC53H49F3N2O3S
Molecular Weight851.05 g/mol
Exact Mass850.34
IUPAC Name[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc3c(c2)C(C)(C)CC3(C)C)ncc1-c1ccccc1-c1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c1
InChIInChI=1S/C53H49F3N2O3S/c1-33-25-48(36-21-22-46-47(29-36)52(7,8)32-51(46,5)6)58-31-45(33)44-16-12-11-15-43(44)38-26-37(27-40(28-38)61-62(59,60)53(54,55)56)42-14-10-9-13-41(42)34-17-19-35(20-18-34)49-30-39(23-24-57-49)50(2,3)4/h9-31H,32H2,1-8H3
InChIKeyMRJRWMGICAFBMI-UHFFFAOYSA-N
XLogP14.27
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.05
LogP ≤ 514.27
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'}

Analyze [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-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]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate (CID 142521140) is [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate is Cc1cc(-c2ccc3c(c2)C(C)(C)CC3(C)C)ncc1-c1ccccc1-c1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c1.
What is the InChIKey of [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is MRJRWMGICAFBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49F3N2O3S/c1-33-25-48(36-21-22-46-47(29-36)52(7,8)32-51(46,5)6)58-31-45(33)44-16-12-11-15-43(44)38-26-37(27-40(28-38)61-62(59,60)53(54,55)56)42-14-10-9-13-41(42)34-17-19-35(20-18-34)49-30-39(23-24-57-49)50(2,3)4/h9-31H,32H2,1-8H3.
What are the key properties of [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 851.05 g/mol, XLogP of 14.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142521140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).