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

C53H44F3N3O3S — CID 165148309

IUPAC[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccc(C)cn5)cc4OS(=O)(=O)C(F)(F)F)c3)cc2)nc1
InChIInChI=1S/C53H44F3N3O3S/c1-35-8-25-49(57-32-35)42-19-15-38(16-20-42)11-13-40-28-41(14-12-39-17-21-43(22-18-39)50-26-9-36(2)33-58-50)30-45(29-40)46-6-4-5-7-47(46)48-24-23-44(51-27-10-37(3)34-59-51)31-52(48)62-63(60,61)53(54,55)56/h4-10,15-34H,11-14H2,1-3H3
InChIKeySVLLLZXTERVVMQ-UHFFFAOYSA-N
MW860.01 g/mol
LogP12.93
Rot. Bonds13

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

[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (PubChem CID 165148309) has the molecular formula C53H44F3N3O3S and a molecular weight of 860.01 g/mol. Its IUPAC name is [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
PubChem CID165148309
Molecular FormulaC53H44F3N3O3S
Molecular Weight860.01 g/mol
Exact Mass859.31
IUPAC Name[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccc(C)cn5)cc4OS(=O)(=O)C(F)(F)F)c3)cc2)nc1
InChIInChI=1S/C53H44F3N3O3S/c1-35-8-25-49(57-32-35)42-19-15-38(16-20-42)11-13-40-28-41(14-12-39-17-21-43(22-18-39)50-26-9-36(2)33-58-50)30-45(29-40)46-6-4-5-7-47(46)48-24-23-44(51-27-10-37(3)34-59-51)31-52(48)62-63(60,61)53(54,55)56/h4-10,15-34H,11-14H2,1-3H3
InChIKeySVLLLZXTERVVMQ-UHFFFAOYSA-N
XLogP12.93
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.01
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (CID 165148309) is [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is Cc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccc(C)cn5)cc4OS(=O)(=O)C(F)(F)F)c3)cc2)nc1.
What is the InChIKey of [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The InChIKey is SVLLLZXTERVVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44F3N3O3S/c1-35-8-25-49(57-32-35)42-19-15-38(16-20-42)11-13-40-28-41(14-12-39-17-21-43(22-18-39)50-26-9-36(2)33-58-50)30-45(29-40)46-6-4-5-7-47(46)48-24-23-44(51-27-10-37(3)34-59-51)31-52(48)62-63(60,61)53(54,55)56/h4-10,15-34H,11-14H2,1-3H3.
What are the key properties of [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate has a molecular weight of 860.01 g/mol, XLogP of 12.93, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 165148309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).