[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate

C56H40F3N5O3S — CID 166806133

IUPAC[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
SMILESCn1ccnc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3OS(=O)(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C56H40F3N5O3S/c1-63-31-29-61-54(63)39-22-18-37(19-23-39)45-11-3-5-13-47(45)42-33-43(48-14-6-4-12-46(48)38-20-24-40(25-21-38)55-62-30-32-64(55)2)35-44(34-42)49-15-7-8-16-50(49)51-27-26-41(52-17-9-10-28-60-52)36-53(51)67-68(65,66)56(57,58)59/h3-36H,1-2H3
InChIKeyMXMNTRIERUMURY-UHFFFAOYSA-N
MW920.03 g/mol
LogP13.78
Rot. Bonds11

About [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate

[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate (PubChem CID 166806133) has the molecular formula C56H40F3N5O3S and a molecular weight of 920.03 g/mol. Its IUPAC name is [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
PubChem CID166806133
Molecular FormulaC56H40F3N5O3S
Molecular Weight920.03 g/mol
Exact Mass919.28
IUPAC Name[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
SMILESCn1ccnc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3OS(=O)(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C56H40F3N5O3S/c1-63-31-29-61-54(63)39-22-18-37(19-23-39)45-11-3-5-13-47(45)42-33-43(48-14-6-4-12-46(48)38-20-24-40(25-21-38)55-62-30-32-64(55)2)35-44(34-42)49-15-7-8-16-50(49)51-27-26-41(52-17-9-10-28-60-52)36-53(51)67-68(65,66)56(57,58)59/h3-36H,1-2H3
InChIKeyMXMNTRIERUMURY-UHFFFAOYSA-N
XLogP13.78
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.03
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate (CID 166806133) is [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate is Cn1ccnc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3OS(=O)(=O)C(F)(F)F)c2)cc1.
What is the InChIKey of [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
The InChIKey is MXMNTRIERUMURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40F3N5O3S/c1-63-31-29-61-54(63)39-22-18-37(19-23-39)45-11-3-5-13-47(45)42-33-43(48-14-6-4-12-46(48)38-20-24-40(25-21-38)55-62-30-32-64(55)2)35-44(34-42)49-15-7-8-16-50(49)51-27-26-41(52-17-9-10-28-60-52)36-53(51)67-68(65,66)56(57,58)59/h3-36H,1-2H3.
What are the key properties of [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate has a molecular weight of 920.03 g/mol, XLogP of 13.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166806133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).