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

C57H42F3N5O3S — CID 166806212

IUPAC[2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5nccn5C)cc4)cc(-c4ccccc4-c4ccc(-c5nccn5C)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C57H42F3N5O3S/c1-37-36-63-53(35-54(37)68-69(66,67)57(58,59)60)41-22-16-38(17-23-41)47-10-4-7-13-50(47)44-32-45(51-14-8-5-11-48(51)39-18-24-42(25-19-39)55-61-28-30-64(55)2)34-46(33-44)52-15-9-6-12-49(52)40-20-26-43(27-21-40)56-62-29-31-65(56)3/h4-36H,1-3H3
InChIKeyFWSOJGQOHYUBER-UHFFFAOYSA-N
MW934.06 g/mol
LogP14.09
Rot. Bonds11

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

[2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 166806212) has the molecular formula C57H42F3N5O3S and a molecular weight of 934.06 g/mol. Its IUPAC name is [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
PubChem CID166806212
Molecular FormulaC57H42F3N5O3S
Molecular Weight934.06 g/mol
Exact Mass933.30
IUPAC Name[2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5nccn5C)cc4)cc(-c4ccccc4-c4ccc(-c5nccn5C)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C57H42F3N5O3S/c1-37-36-63-53(35-54(37)68-69(66,67)57(58,59)60)41-22-16-38(17-23-41)47-10-4-7-13-50(47)44-32-45(51-14-8-5-11-48(51)39-18-24-42(25-19-39)55-61-28-30-64(55)2)34-46(33-44)52-15-9-6-12-49(52)40-20-26-43(27-21-40)56-62-29-31-65(56)3/h4-36H,1-3H3
InChIKeyFWSOJGQOHYUBER-UHFFFAOYSA-N
XLogP14.09
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.06
LogP ≤ 514.09
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'}

Analyze [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate (CID 166806212) is [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate is Cc1cnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5nccn5C)cc4)cc(-c4ccccc4-c4ccc(-c5nccn5C)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is FWSOJGQOHYUBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42F3N5O3S/c1-37-36-63-53(35-54(37)68-69(66,67)57(58,59)60)41-22-16-38(17-23-41)47-10-4-7-13-50(47)44-32-45(51-14-8-5-11-48(51)39-18-24-42(25-19-39)55-61-28-30-64(55)2)34-46(33-44)52-15-9-6-12-49(52)40-20-26-43(27-21-40)56-62-29-31-65(56)3/h4-36H,1-3H3.
What are the key properties of [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
[2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 934.06 g/mol, XLogP of 14.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 166806212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).