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

C59H46F3N5O3S — CID 165149416

IUPAC[2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5nccn5-c5ccccc5)cc4)cc(CCc4ccc(-c5nccn5-c5ccccc5)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C59H46F3N5O3S/c1-41-40-65-55(39-56(41)70-71(68,69)59(60,61)62)47-30-28-46(29-31-47)53-14-8-9-15-54(53)50-37-44(18-16-42-20-24-48(25-21-42)57-63-32-34-66(57)51-10-4-2-5-11-51)36-45(38-50)19-17-43-22-26-49(27-23-43)58-64-33-35-67(58)52-12-6-3-7-13-52/h2-15,20-40H,16-19H2,1H3
InChIKeyATENJBMZEGHGGR-UHFFFAOYSA-N
MW962.11 g/mol
LogP13.90
Rot. Bonds15

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

[2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 165149416) has the molecular formula C59H46F3N5O3S and a molecular weight of 962.11 g/mol. Its IUPAC name is [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
PubChem CID165149416
Molecular FormulaC59H46F3N5O3S
Molecular Weight962.11 g/mol
Exact Mass961.33
IUPAC Name[2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5nccn5-c5ccccc5)cc4)cc(CCc4ccc(-c5nccn5-c5ccccc5)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C59H46F3N5O3S/c1-41-40-65-55(39-56(41)70-71(68,69)59(60,61)62)47-30-28-46(29-31-47)53-14-8-9-15-54(53)50-37-44(18-16-42-20-24-48(25-21-42)57-63-32-34-66(57)51-10-4-2-5-11-51)36-45(38-50)19-17-43-22-26-49(27-23-43)58-64-33-35-67(58)52-12-6-3-7-13-52/h2-15,20-40H,16-19H2,1H3
InChIKeyATENJBMZEGHGGR-UHFFFAOYSA-N
XLogP13.90
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.11
LogP ≤ 513.90
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-phenylimidazol-2-yl)phenyl]ethyl]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

Related Compounds

6-{4-(Imidazo[1,2-a]pyridin-2-yl)phenyl}naphthalen-2-yl trifluoromethanesulfonate
CID 86668279
[3-(2,4,6-Trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate
CID 140953419
Imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
CID 162226731
[2-[2-[3,5-Bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
CID 165148326
[2-[4-[2-[3,5-Bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
CID 165148551
[2-[4-[2-[3,5-Bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
CID 165148911
[2-[2-[3,5-Bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
CID 165148947
[2-[4-[2-[3,5-Bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
CID 165149125
[2-[4-[2-[3,5-Bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
CID 165149361
[2-[2-[3,5-Bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
CID 166806133
[2-[4-[2-[3,5-Bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
CID 166806178
[2-[2-[3,5-Bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
CID 166806191

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate (CID 165149416) is [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate is Cc1cnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5nccn5-c5ccccc5)cc4)cc(CCc4ccc(-c5nccn5-c5ccccc5)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is ATENJBMZEGHGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46F3N5O3S/c1-41-40-65-55(39-56(41)70-71(68,69)59(60,61)62)47-30-28-46(29-31-47)53-14-8-9-15-54(53)50-37-44(18-16-42-20-24-48(25-21-42)57-63-32-34-66(57)51-10-4-2-5-11-51)36-45(38-50)19-17-43-22-26-49(27-23-43)58-64-33-35-67(58)52-12-6-3-7-13-52/h2-15,20-40H,16-19H2,1H3.
What are the key properties of [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
[2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 962.11 g/mol, XLogP of 13.90, 15 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-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 165149416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).